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Fluoranthene structure

Fluoranthene
  • CAS：206-44-0
  • MW:202.2506
  • MF：C16H10
Fluoranthene, with the chemical formula C16H10 and CAS registry number 206-44-0, is a polycyclic aromatic hydrocarbon (PAH) compound. It is a colorless solid that is insoluble in water but soluble in organic solvents. Fluoranthene is commonly found in coal tar, crude oil, and various combustion products. It is also produced during the incomplete combustion of organic materials, such as wood and fossil fuels. Fluoranthene is considered to be a potential environmental pollutant and is classified as a possible human carcinogen by the International Agency for Research on Cancer (IARC). It is important to handle and dispose of fluoranthene properly to minimize its impact on human health and the environment.
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1. Names and Identifiers
1.1 Name
Fluoranthene
1.2 Synonyms
1,2-(1,8-Naphthalene)benzene; 1,2-(1,8-naphthalenediyl)-benzen; 1,2-(1,8-Naphthylene)benzene; 1,2-Benzacenaphthene; 1,2-Benzacenapthene; 1,8-[1,2]Benzenonaphthalene; Benzene, 1,2-(1,8-naphthalenediyl)-; Benzo[j,k]fluorene; Benzo[jk]fluorene; Benzo[jk]flurene; ClusterCarbon; EINECS 205-912-4; floranthene; Fluorantene; Fluoranthen; fluoranthrene; fluoroanthene; Idryl; MFCD00001184; NSC 6803; RCRA waste no. U120;
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1.3 CAS No.
206-44-0
1.4 CID
9154
1.5 EINECS
205-912-4
1.6 Molecular Formula
C16H10
1.7 Inchi
InChI=1S/C16H10/c1-2-8-13-12(7-1)14-9-3-5-11-6-4-10-15(13)16(11)14/h1-10H
1.8 InChkey
GVEPBJHOBDJJJI-UHFFFAOYSA-N
1.9 Canonical Smiles
C1=CC=C2C(=C1)C3=CC=CC4=C3C2=CC=C4
1.10 Isomers Smiles
C1=CC=C2C(=C1)C3=CC=CC4=C3C2=CC=C4
2. Properties
2.1 Appearance
Yellow or yellow-green to gray-beige Crystalline Powder, Crystals and/or Chunks
2.2 Atmospheric OH Rate Constant
5.00e-11 cm3/molecule*sec
2.3 Chemical Properties
Fluoranthene is a polycyclic hydrocarbon anda colorless crystalline solid.
2.4 Color/Form
COLORED NEEDLES
PALE YELLOW NEEDLES OR PLATES FROM ALCOHOL
Pale yellow crystals
Colorless crystals
2.5 Decomposition
Hazardous decomposition products formed under fire conditions. - Carbon oxides.
2.6 HenrysLawConstant
8.86e-06 atm-m3/mole
2.7 Water Solubility
H2O: insoluble
2.8 Spectral Properties
MAX ABSORPTION (CYCLOHEXANE): 237 NM (LOG E= 4.75), 254 NM (LOG E= 4.22), 263 NM (LOG E= 4.18), 277 NM (LOG E= 4.41), 288 NM (LOG E= 4.73)
SADTLER REFERENCE NUMBER: 901 (IR, PRISM)
IR: 180 (Sadtler Research Laboratories IR Grating Collection)
UV: 281 (Sadtler Research Laboratories Spectral Collection)
NMR: 6679 (Sadtler Research Laboratories Spectral Collection)
MASS: 1425 (Atlas of Mass Spectral Data, John Wiley & Sons, New York)
Intense mass spectral peaks: 202 m/z (100%), 203 m/z (19%), 200 m/z (17%), 101 m/z (14%)
Light blue fluorescence
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2.9 Stability
Stable. Incompatible with strong oxidizing agents.
2.10 StorageTemp
APPROX 4°C
3. Use and Manufacturing
3.1 Definition
ChEBI: An ortho- and peri-fused polycyclic arene consisting of a naphthalene and benzene unit connected by a five-membered ring.
3.2 Description

Fluoranthene is a polycyclic aromatic hydrocarbon with the chemical formula C16H10. It is a solid compound that appears as colorless crystals or yellowish-white powder. It has a characteristic aromatic odor. The basic structure of fluoranthene consists of three fused benzene rings. It is sparingly soluble in water, but soluble in organic solvents such as benzene and ethanol. Safety information regarding fluoranthene is limited, but it is important to handle this chemical with caution and follow proper safety protocols when working with it.

Applicable Fields

Fluoranthene has various applications in different fields due to its properties. Some of the applicable fields and their purposes are as follows:

1. Environmental Analysis: Fluoranthene is commonly used as a marker or indicator compound in environmental analysis. It is used to assess the presence and levels of polycyclic aromatic hydrocarbons (PAHs) in environmental samples. The mechanism of action in this context involves the detection and quantification of fluoranthene as an indicator of PAH contamination.

2. Research and Development: Fluoranthene is also used in research and development activities, particularly in the field of organic chemistry. It can serve as a starting material or precursor for the synthesis of more complex organic compounds. The mechanism of action in this field involves the incorporation of fluoranthene into the desired chemical structure through various chemical reactions.

Storage

Conditions: Store in a cool and dry place, away from direct sunlight.

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3.3 General Description
Light yellow fine crystals.
3.4 Methods of Manufacturing
Recovered from coal tar. The best raw material for extracting fluoranthene is Ⅱ anthracene oil and the distillate (oil) from the oxidation process of pitch. These raw materials are put into batch-type direct fire heating distillation, and a small amount of superheated distillation pot is passed into the pot at the same time. Distillation is performed under a vacuum of 0.09MPa, and a small amount of superheated steam is passed into the pot at the same time. The distilled vapor passes through a rectification tower, a condenser and a cooler, and is cooled to a temperature higher than the melting point, and flows into the receiver grain. The distillate at 375-358°C is taken for crystallization, and the crude fluoranthene is obtained after centrifugal deoiling. The crude fluoranthene is recrystallized with a mixed solvent (30% light mineral spirits and 70% ethanol) to obtain the finished product. The yield of the narrow fraction at 375-385°C is 40%, and the purity of fluoranthene can reach 99%.
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3.5 Potential Exposure
Fluoranthene, a PAH, is producedfrom the pyrolytic processing of organic raw materials,such as coal and petroleum at high temperatures. It is alsoknown to occur naturally as a product of plant biosynthesis.Fluoranthene is ubiquitous in the environment and has beendetected in United States air; in foreign and domestic drink ing waters and in food-stuffs. It is also contained in ciga rette smoke. Individuals living in areas which are heavilyindustrialized; and in which large amounts of fossil fuelsare burned, would be expected to have greatest exposurefrom ambient sources of fluoranthene. In addition, certainoccupations e.g., coke oven workers, steelworkers, roofers,automobile mechanics) would also be expected to have elevated levels of exposure relative to the general popula tion. Exposure to fluoranthene will be considerablyincreased among tobacco smokers or those who areexposed to smokers in closed environments (i.e., indoors).
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3.6 Purification Methods
Fluoranthene (benzo[j,k]fluorene) M 202.3, m 110-111o, b 384o/760mm. Purify it by chromatography of CCl4 solutions on alumina, with *benzene as eluent. Crystallise it from EtOH, MeOH or *benzene. Also purify it by zone melting. [Gorman et al. J Am Chem Soc 107 4404 1985, Beilstein 5 I 344, 5 IV 2463.]
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3.7 Shipping
UN1325 Flammable solids, organic, n.o.s.,Hazard Class: 4.1; Labels: 4.1-Flammable solid.UN3077Environmentally hazardous substances, solid, n.o.s., Hazardclass: 9; Labels: 9-Miscellaneous hazardous material,Technical Name Required.
3.8 Usage
Fluoranthene is a component of polynucleararomatic hydrocarbons, also knownas polycyclic aromatic hydrocarbons, and isusually bound to small particulate matterpresent in urban air, industrial and naturalcombustion emissions, and cigarette smoke.
4. Safety and Handling
4.1 Octanol/Water Partition Coefficient
log Kow= 5.16
4.2 Fire Hazard
Flash point data for Fluoranthene are not available. Fluoranthene is probably combustible.
4.3 Other Preventative Measures
The employer shall ensure that ... all protective clothing is removed only in the change rooms ... and that contaminated protective clothing that is to be cleaned, laundered, or disposed of is placed in a closed container in the change room. /Coal tar products/
The NIOSH investigators concluded that coal tar pitch fumes during a roofing operation caused acute (short lived) eye and skin disorders in roofers, some of whom were exposed to concentrations of particulate polycyclic organic material (PPOM) greater than 0.2 mg/cu m of air. ... Incidence and severity of eye and skin effects depend on the concn of airborne particulate polycyclic organic material which ... depends on ... type of operation, ... type of pitch used, ... whether the pitch is heated, and ... environmental factors, such as wind. NIOSH recommended that roofers minimize the effects of coal tar pitch fumes by using protective measures. ... They should work upwind of pitch fumes and wash thoroughly at the end of the working day. /Coal tar products/
To prevent skin absorption of coal tar products ... do not use solvents to clean hands. ... /Coal tar products/
Eating and food preparation or dispensing (including vending mechines) shall be prohibited where there is occupational exposure to coal tar products. /Coal tar products/
... A complete respiratory protection program should be instituted which includes regular training, maintenance, inspection, cleaning, and evaluation. /Coal tar pitch volatiles/
Clothing contaminated with coal tar pitch volatiles should be placed in closed containers for storage until it can be discarded or until provision is made for the removal of the coal tar pitch volatiles from the contaminated clothing. Persons performing the operation should be informed of coal tar pitch volatile's hazardous properties. /Coal tar pitch volatiles/
Wash hands before eating or smoking and at the close of a workshift. /Coal tar pitch volatiles/
SRP: Contaminated protective clothing should be segregated in such a manner so that there is no direct personal contact by personnel who handle, dispose, or clean the clothing. Quality assurance to ascertain the completeness of the cleaning procedures should be implemented before the decontaminated protective clothing is returned for reuse by the workers. Contaminated clothing should not be taken home at end of shift, but should remain at employee's place of work for cleaning.
SRP: The scientific literature for the use of contact lenses in industry is conflicting. The benefit or detrimental effects of wearing contact lenses depend not only upon the substance, but also on factors including the form of the substance, characteristics and duration of the exposure, the uses of other eye protection equipment, and the hygiene of the lenses. However, there may be individual substances whose irritating or corrosive properties are such that the wearing of contact lenses would be harmful to the eye. In those specific cases, contact lenses should not be worn. In any event, the usual eye protection equipment should be worn even when contact lenses are in place.
The worker should wash daily at the end of each work shift. /Coal tar pitch volatiles/
Workers whose clothing may have become contaminated should change into uncontaminated clothing before leaving the work premises. /Coal tar pitch volatiles/
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4.4 Cleanup Methods
Adsorption by activated carbon.
Spills and leaks of coal tar products must be cleaned up immediately, and employees engaged in cleanup must wear adequate personal protective garments and approved respiratory protective devices. Spills of hot coal tar, coal tar pitch ... may be covered with sand or other suitable mineral aggregate. ... /Coal tar products/
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4.5 DisposalMethods
Generators of waste (equal to or greater than 100 kg/mo) containing this contaminant, EPA hazardous waste number U120, must conform with USEPA regulations in storage, transportation, treatment and disposal of waste.
Good candidate for rotary kiln incineration, with a temperature range of 820 to 1600 deg C and a residence time of seconds for liquids and gases, hours for solids. Also a good candidate for fluidized bed incineration, with a temperature range of 450 to 980 deg C and a residence time of seconds for liquids and gases, longer for solids.
The following wastewater treatment technologies have been investigated for Fluoranthene: Activated Carbon.
Incineration: Liquids should be atomized into an incinerator and combustion must be improved by mixing with a more flammable solvent (acetone or benzene). Solids should be combined with paper or other flammable material. An alternative procedure is to dissolve the solid in a flammable solvent and spray the soln into the fire chamber.
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4.6 Fire Fighting Procedures
Wear self contained breathing apparatus with a full facepiece operated in pressure demand or other positive pressure mode. /Coal tar pitch volatiles/
4.7 FirePotential
Combustible when exposed to heat or flame
4.8 Safety Profile
Poison by intravenous route. Moderately toxic by ingestion and skin contact. Questionable carcinogen with experimental tumorigenic data. Human mutation data reported. Combustible when exposed to heat or flame. When heated to decomposition it emits acrid smoke and irritating fumes.
4.9 Incompatibilities
Incompatible with oxidizers (chlorates,nitrates, peroxides, permanganates, perchlorates, chlorine,bromine, fluorine, etc.); contact may cause fires or explo sions. Keep away from alkaline materials, strong bases,strong acids, oxoacids, epoxides. Compound can react exo thermically with bases and with diazo compounds.Substitution at the benzene nucleus occurs by halogenation(acid catalyst), nitration, sulfonation, and the Friedel Crafts reaction.
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4.10 Protective Equipment and Clothing
Eye and Face protection: Cup type or rubber framed chemical safety goggles shall be worn by employees engaged in activities in which coal tar products may come in contact with the eyes. When employees are exposed to airborne coal tar products in excess of the limits ... a respirator with a full facepiece is required. ... Full length, plastic face shields (20 cm min) shall be worn, in addition to safety goggles. Protective clothing: For employees working with heated coal tar pitch, employers shall require use of protective clothing sufficient to prevent skin contact. Employees handling drums, cans, or other large containers of coal tar products shall wear impervious shoes or boots with safety toe caps. Leather safety shoes shall be protected ... by impervious coverings such as rubbers. /Coal tar products/
Respiratory protection from coal tar products for the following particulate concentration levels: 2 mg/cu m or less: A chemical cartridge respirator with an organic vapor cartridge(s) and with a fume or high efficiency filter or any supplied air respirator or any self contained breathing apparatus; 10 mg/cu m or less: A chemical cartridge respirator with a full facepiece and an organic vapor cartridge(s) and with a fume or high efficiency filter, or a gas mask with a chin style or a front or back mounted organic vapor canister and with a full facepiece and a fume or high efficiency filter, or any supplied air respirator with a full facepiece, helmet, or hood, or any self contained breathing apparatus with a full facepiece; 200 mg/ cu m or less: A type C supplied air respirator operated in pressure demand or other positive pressure or continuous flow mode, or a powered air purifying respirator with an organic vapor cartridge and a high efficiency particulate filter; 400 mg/cu m or less: A type C supplied air respirator with a full facepiece operated in pressure demand or other positive pressure mode, or with a full facepiece, helmet, or hood operated in continuous flow mode; Greater than 400 mg/cu m or entry and escape from unknown concentrations: Self contained breathing apparatus with a full facepiece operated in pressure demand or other positive pressure mode, or a combination respirator which includes a type C supplied air respirator with a full facepiece operated in pressure demand or other positive pressure or continuous flow mode and an auxillary self contained breathing apparatus operated in pressure demand or other positive pressure mode; Escape: Any gas mask providing protection against organic vapors and particulates, including pesticide respirators which meet the requirements of this class, or any escape self contained breathing apparatus. /Coal tar pitch volatiles/
Wear appropriate personal protective clothing to prevent skin contact. /Coal tar pitch volatiles/
Wear appropriate eye protection to prevent eye contact. /Coal tar pitch volatiles/
Recommendations for respirator selection. Condition: At concentrations above the NIOSH REL, or where there is no REL, at any detectable concentration: Respirator Class(es): Any self-contained breathing apparatus that has a full facepiece and is operated in a pressure-demand or other positive pressure-mode. Any supplied-air respirator that has a full facepiece and is operated in a pressure-demand or other positive-pressure mode in combination with an auxiliary self-contained breathing apparatus operated in pressure-demand or other positive-pressure mode. /Coal tar pitch volatiles/
Recommendations for respirator selection. Condition: Escape from suddenly occurring respiratory hazards: Respirator Class(es): Any air-purifying, full-facepiece respirator (gas mask) with a chin-style, front- or back-mounted organic vapor canister having a high-efficiency particulate filter. Any appropriate escape-type, self-contained breathing apparatus. /Coal tar pitch volatiles/
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4.11 Reactivities and Incompatibilities
Strong oxidizers.
4.12 Report

IARC Cancer Review: Group 3 IMEMDT    IARC Monographs on the Evaluation of Carcinogenic Risk of Chemicals to Man . 7 (1987),p. 56.(World Health Organization, Internation Agency for Research on Cancer,Lyon, France.: ) (Single copies can be ordered from WHO Publications Centre U.S.A., 49 Sheridan Avenue, Albany, NY 12210) ; Animal No Evidence IMEMDT    IARC Monographs on the Evaluation of Carcinogenic Risk of Chemicals to Man . 32 (1983),p. 355.(World Health Organization, Internation Agency for Research on Cancer,Lyon, France.: ) (Single copies can be ordered from WHO Publications Centre U.S.A., 49 Sheridan Avenue, Albany, NY 12210) . Reported in EPA TSCA Inventory. EPA Genetic Toxicology Program.

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4.13 Safety

Poison by intravenous route. Moderately toxic by ingestion and skin contact. Questionable carcinogen with experimental tumorigenic data. Human mutation data reported. Combustible when exposed to heat or flame. When heated to decomposition it emits acrid smoke and irritating fumes.
Hazard Codes:HarmfulXn;DangerousN;FlammableF;ToxicT
Risk Statements:
R22:Harmful if swallowed. 
R36/37/38:Irritating to eyes, respiratory system and skin. 
R40:Limited evidence of a carcinogenic effect. 
R67:Vapours may cause drowsiness and dizziness. 
R65:Harmful: may cause lung damage if swallowed. 
R50/53:Very toxic to aquatic organisms, may cause long-term adverse effects in the aquatic environment. 
R38:Irritating to skin. 
R11:Highly flammable. 
R39/23/24/25:Danger of very serious irreversible effects and toxic by inhalation, in contact with skin and if swallowed. 
R23/24/25:Toxic by inhalation, in contact with skin and if swallowed.
Safety Statements:
S37/39:Wear suitable gloves and eye/face protection. 
S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. 
S36/37:Wear suitable protective clothing and gloves. 
S24/25:Avoid contact with skin and eyes. 
S23:Do not breathe vapour. 
S62:If swallowed, do not induce vomitting; seek medical advice immediately and show this container or label. 
S61:Avoid release to the environment. Refer to special instructions / safety data sheets. 
S60:This material and its container must be disposed of as hazardous waste. 
S45:In case of accident or if you feel unwell, seek medical advice immediately (show the label whenever possible.) 
S16:Keep away from sources of ignition. 
S7:Keep container tightly closed.
RIDADR: UN 1593 6.1/PG 3
WGK Germany: 2
RTECS: LL4025000

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4.14 Specification

 Fluoranthene (CAS NO.206-44-0) is a light yellow fine crystals. It can insoluble in water.Vigorous reactions, sometimes amounting to explosions, can result from the contact between aromatic hydrocarbons, such as Fluoranthene, and strong oxidizing agents. They can react exothermically with bases and with diazo compounds. Substitution at the benzene nucleus occurs by halogenation (acid catalyst), nitration, sulfonation, and the Friedel-Crafts reaction. Acute/Chronic Hazards: When heated to decomposition Fluoranthene emits acrid smoke and fumes. Fluoranthene is probably combustible.
 Fluoranthene (CAS NO.206-44-0) is a polycyclic aromatic hydrocarbon (PAH) consisting of a naphthalene and a benzene unit connected by a five-membered ring. It is a member of the class of PAHs known as non-alternant PAHs because it has rings other than those with six carbon atoms. It is a structural isomer of the alternant PAH pyrene. It is not as thermodynamically stable as pyrene because its electrons cannot resonate throughout the complete structure as the corresponding ones in pyrene. It is found in many combustion products, along with other PAHs. Its presence is an indicator of less efficient or lower-temperature combustion, since non-alternant PAHs are less preferred in formation than alternant PAHs. It is one of the U.S. Environmental Protection Agency's 16 priority pollutant PAHs and is a carcinogen. It has been isolated from coal tarpitch. Its name is derived from its fluorescence under UV light.

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4.15 Toxicity
Oral-Rat LD50: 2000 mg/kg
5. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Acute toxicity - Oral, Category 4

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Warning

Hazard statement(s)

H302 Harmful if swallowed
Precautionary statement(s)
Prevention

P264 Wash ... thoroughly after handling.

P270 Do not eat, drink or smoke when using this product.

Response

P301+P312 IF SWALLOWED: Call a POISON CENTER/doctor/\u2026if you feel unwell.

P330 Rinse mouth.

Storage

none

Disposal

P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

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6. NMR Spectrum
13C NMR : in CDCl3  
1H NMR : 400 MHz in CDCl3  
IR : KBr disc  
IR : nujol mull  
Mass  
7. Synthesis Route
206-44-0Total: 70 Synthesis Route
 
90-11-9
90-11-9 196 Suppliers
 
206-44-0
206-44-0 40 Suppliers
 
95-57-8
95-57-8 35 Suppliers
 
206-44-0
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8. Precursor and Product
precursor:
605-02-7
605-02-7
74-86-2
74-86-2
95-57-8
95-57-8
703-55-9
703-55-9
295-65-8
295-65-8
824-91-9
824-91-9
108-95-2
108-95-2
82-05-3
82-05-3
90-11-9
90-11-9
product:
6376-56-3
6376-56-3
662-28-2
662-28-2
206-44-0
206-44-0
6886-64-2
6886-64-2
201-06-9
201-06-9
6276-03-5
6276-03-5
1573-92-8
1573-92-8
892-21-7
892-21-7
569-51-7
569-51-7
5869-25-0
5869-25-0
9. Computed Properties
10.Other Information
Storage Conditions
Recovered from coal tar. The best raw material for extracting fluoranthene is Ⅱ anthracene oil and the distillate (oil) from the oxidation process of pitch. These raw materials are put into batch-type direct fire heating distillation, and a small amount of superheated distillation pot is passed into the pot at the same time. Distillation is performed under a vacuum of 0.09MPa, and a small amount of superheated steam is passed into the pot at the same time. The distilled vapor passes through a rectification tower, a condenser and a cooler, and is cooled to a temperature higher than the melting point, and flows into the receiver grain. The distillate at 375-358°C is taken for crystallization, and the crude fluoranthene is obtained after centrifugal deoiling. The crude fluoranthene is recrystallized with a mixed solvent (30% light mineral spirits and 70% ethanol) to obtain the finished product. The yield of the narrow fraction at 375-385°C is 40%, and the purity of fluoranthene can reach 99%.
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Storage features
The warehouse is ventilated, low-temperature and dry; stored separately from oxidants.
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12. Realated Product Infomation
 
1. Names and Identifiers
2. Properties
3. Use and Manufacturing
4. Safety and Handling
5. Msds
6. NMR Spectrum
7. Synthesis Route
8. Precursor and Product
9. Computational chemical data
10. Other Information
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12. Realated Product Infomation
 
 
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