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Phenol, 2-methyl-,sodium salt (1:1) structure

Phenol, 2-methyl-,sodium salt (1:1)
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1. Names and Identifiers
1.1 Name
Phenol, 2-methyl-,sodium salt (1:1)
1.2 Synonyms
2-Methylphenol sodium salt; ACM4549728; DTXSID10891209; EINECS 224-914-6; Natriumcresolat; o-CRESOL, SODIUM SALT; o-Cresol, sodiumsalt (8CI); Phenol, 2-methyl-, sodium salt; Phenol, 2-methyl-, sodium salt (1:1); Phenol, 2-methyl-, sodium salt (9CI); Phenol, methyl-, sodium salt; Phenol, methyl-, sodium salt (1:1); Phenol,2-methyl-, sodium salt (9CI); Sodium 2-methylphenolate; Sodium 2-methylphenoxide; Sodium o-cresol; Sodium o-cresolate; Sodium o-cresoxide; Sodium o-cresoxide (6CI,7CI); Sodium o-methylphenolate; Sodium o-methylphenoxide; Sodium orthocresolate; Sodium2-methylphenoxide; Sodiumo-methylphenolate;
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1.3 CAS No.
4549-72-8
1.4 CID
23681054
1.5 EINECS
224-914-6
1.6 Molecular Formula
C7H7NaO
1.7 Inchi
InChI=1S/C7H8O.Na/c1-6-4-2-3-5-7(6)8;/h2-5,8H,1H3;/q;+1/p-1
1.8 InChkey
ONFAAMBUOAGWSG-UHFFFAOYSA-M
1.9 Canonical Smiles
CC1=CC=CC=C1[O-].[Na+]
1.10 Isomers Smiles
CC1=CC=CC=C1[O-].[Na+]
2. Properties
2.1 Color/Form
Crystals in liquid becoming dark with age and exposure to light and air
White crystals (Note: A liquid above 88 degrees F).
2.2 Decomposition
When heated to decomposition it emits toxic Vapors of /sodium oxide/.
2.3 Odor
Strong
2.4 Water Solubility
Sol in about 40 parts water. Miscible with ethanol, chloroform and ether. Sol in solution of the fixed alkali hydroxides.
Sol in carbon tetrachloride
SOL IN VEGETABLE OILS AT 30 DEG C
In water, 2.59X10+4 mg/L at 25 deg C
2.5 Spectral Properties
Index of refraction: 1.553 at 20 deg C/D
MAX ABSORPTION (WATER): 219 NM (LOG E= 3.71); 275 NM (LOG E= 3.22)
SADTLER REFERENCE NUMBER: 844 (IR, PRISM)
Intense mass spectral peaks: 108 m/z (100%), 107 m/z (75%), 77 m/z (34%), 79 m/z (33%)
IR: 166 (Sadtler Research Laboratories IR Grating Collection)
UV: 259 (Sadtler Research Laboratories Spectral Collection)
NMR: 3153 (Sadtler Research Laboratories Spectral Collection)
MASS: 53610 (NIST/EPA/MSDC Mass Spectral Database, 1990 version)
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2.6 Stability
Crystals or liquid darken with exposure to air and light. /Cresol/
3. Safety and Handling
3.1 Octanol/Water Partition Coefficient
log Kow = 1.95
3.2 Other Preventative Measures
The worker should immediately wash the skin when it becomes contaminated.
Work clothing that becomes wet or significantly contaminated should be removed and replaced.
Workers whose clothing may have become contaminated should change into uncontaminated clothing before leaving the work premises.
SRP: Local exhaust ventilation should be applied wherever there is an incidence of point source emmissions or dispersion of regulated contaminants in the work area. Ventilation control of the contaminant as close to its point of generation is both the most economical and safest method to minimize personnel exposure to airborne contaminants.
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 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.
If material not on fire and not involved in fire: Keep sparks, flames, and other sources of ignition away. Keep material out of water sources and sewers. Build dikes to contain flow as necessary. Neutralize spilled material with crushed limestone, soda ash, or lime.
Personnel protection: Avoid breathing vapors. Keep upwind. Avoid bodily contact with the material. ... Do not handle broken packages unless wearing appropriate personal protective equipment. Wash away any material which may have contacted the body with copious amounts of water or soap and water. If contact with the material anticipated, wear appropriate chemical protective clothing.
Eyewash and quick drench should be available.
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3.3 Cleanup Methods
Optimum conditions for removing cresol from wastewater with Lewatit MP 500 (a strong-base, large-pore, polystyrene-based anion exchange resin) were pH 6, 30 deg C, and a flow rate of 1 l/hr, and when removing cresol from 10 mg/l solutions, the capacity of the exchanger was 0.46 equiv/l.
Approach release from upwind. Control runoff and isolate discharged material for proper disposal.
Environmental considerations - Water spill: Use natural deep water pockets, excavated lagoons, or sand bag barriers to trap material at bottom. If dissolved, in region of 10 ppm or greater concentration, apply activated carbon at ten times the spilled amount. Use mechanical dredges or lifts to remove immobilized masses of pollutants and precipitates.
Environmental considerations - Land spill: Dig a pit, pond, lagoon, or holding area to contain liquid or solid material. /SRP: If time permits, pits, ponds, lagoons, soak holes, or holding areas should be sealed with an impermeable flexible membrane liner./ Dike surface flow using soil, sand bags, foamed polyurethane, or foamed concrete. Absorb bulk liquid with fly ash, cement powder, or commercial sorbents.
Environmental considerations - Air spill: Apply water spray or mist to knock down vapors. Vapor knockdown water is corrosive or toxic and should be diked for containment.
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3.4 DisposalMethods
[40 CFR 240-280, 300-306, 702-799 (7/1/2005)] Generators of waste (equal to or greater than 100 kg/mo) containing this contaminant, EPA hazardous waste number F004; U052; D023 must conform with USEPA regulations in storage, transportation, treatment and disposal of waste.
Chemical Treatability of o-Cresol; Concentration Process: Biological Treatment; Chemical Classification: Phenols; Scale of Study: Unknown; Type of Wastewater Used: Pure (one solute in a solvent); Results of Study: 95% reduction based on chemical oxygen demand; rate of biodegradation 54 mg chemical oxygen demand/g hr. (Activated sludge process).
Chemical Treatability of o-Cresol; Concentration Process: Solvent Extraction; Chemical Classification: Phenols; Scale of Study: Laboratory Scale, continuous flow; Type of Wastewater Used: Industrial wastewater; Results of Study: 90% reduction (Extraction of evaporator condensate from spent caustic processing using isobutylene (S/W= 1.8); spray extractor used).
Chemical Treatability of o-Cresol; Concentration Process: Solvent Extraction; Chemical Classification: Phenols; Scale of Study: Laboratory Scale, continuous flow; Type of Wastewater Used: Industrial wastewater; Results of Study: 99.9% reduction (Sequential extraction of wastewater from lube-oil refining using butyl acetate (S/W= 0.30) and isobutylene (S/W= 0.101); RDC extractor used).
Cresol: A good candidate for rotary kiln incineration at temperature range of 820 to 1,600 deg C and residence times of seconds for liquids and gases, and hours for solids. A good candidate for fluidized bed incineration at a temperature range of 450 to 980 deg C and residence times of seconds for liquids and gases, and longer for solids. /Cresols/
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3.5 DOT Emergency Guidelines
/GUIDE 153: SUBSTANCES - TOXIC AND/OR CORROSIVE (COMBUSTIBLE)/ Health: TOXIC; inhalation, ingestion, or skin contact with material may cause severe injury or death. Contact with molten substance may cause severe burns to skin and eyes. Avoid any skin contact. Effects of contact or inhalation may be delayed. Fire may produce irritating, corrosive and/or toxic gases. Runoff from fire control or dilution water may be corrosive and/or toxic and cause pollution. /Cresols; Cresols, liquid; Cresols, solid; Cresylic acid/
/GUIDE 153: SUBSTANCES - TOXIC AND/OR CORROSIVE (COMBUSTIBLE)/ Fire or Explosion: Combustible material: may burn but does not ignite readily. When heated, vapors may form explosive mixtures with air: indoors, outdoors, and sewers explosion hazards. Contact with metals may evolve flammable hydrogen gas. Containers may explode when heated. Runoff may pollute waterways. Substance may be transported in a molten form. /Cresols; Cresols, liquid; Cresols, solid; Cresylic acid/
/GUIDE 153: SUBSTANCES - TOXIC AND/OR CORROSIVE (COMBUSTIBLE)/ Public Safety: CALL Emergency Response Telephone Number ... . As an immediate precautionary measure, isolate spill or leak area in all directions for at least 50 meters (150 feet) for liquids and at least 25 meters (75 feet) for solids. Keep unauthorized personnel away. Stay upwind. Keep out of low areas. Ventilate enclosed areas. /Cresols; Cresols, liquid; Cresols, solid; Cresylic acid/
/GUIDE 153: SUBSTANCES - TOXIC AND/OR CORROSIVE (COMBUSTIBLE)/ Protective Clothing: Wear positive pressure self-contained breathing apparatus (SCBA). Wear chemical protective clothing that is specifically recommended by the manufacturer. It may provide little or no thermal protection. Structural firefighters' protective clothing provides limited protection in fire situations ONLY; it is not effective in spill situations where direct contact with the substance is possible. /Cresols; Cresols, liquid; Cresols, solid; Cresylic acid/
/GUIDE 153: SUBSTANCES - TOXIC AND/OR CORROSIVE (COMBUSTIBLE)/ Evacuation: ... Fire: If tank, rail car or tank truck is involved in a fire, ISOLATE for 800 meters (1/2 mile) in all directions; also, consider initial evacuation for 800 meters (1/2 mile) in all directions. /Cresols; Cresols, liquid; Cresols, solid; Cresylic acid/
/GUIDE 153: SUBSTANCES - TOXIC AND/OR CORROSIVE (COMBUSTIBLE)/ Fire: Small fires: Dry chemical, CO2 or water spray. Large fires: Dry chemical, CO2, alcohol-resistant foam or water spray. Move containers from fire area if you can do it without risk. Dike fire control water for later disposal; do not scatter the material. Fire involving tanks or car/trailer loads: Fight fire from maximum distance or use unmanned hose holders or monitor nozzles. Do not get water inside containers. Cool containers with flooding quantities of water until well after fire is out. Withdraw immediately in case of rising sound from venting safety devices or discoloration of tank. ALWAYS stay away from tanks engulfed in fire. /Cresols; Cresols, liquid; Cresols, solid; Cresylic acid/
/GUIDE 153: SUBSTANCES - TOXIC AND/OR CORROSIVE (COMBUSTIBLE)/ Spill or Leak: ELIMINATE all ignition sources (no smoking, flares, sparks or flames in immediate area). Do not touch damaged containers or spilled material unless wearing appropriate protective clothing. Stop leak if you can do it without risk. Prevent entry into waterways, sewers, basements or confined areas. Absorb or cover with dry earth, sand or other non-combustible material and transfer to containers. DO NOT GET WATER INSIDE CONTAINERS. /Cresols; Cresols, liquid; Cresols, solid; Cresylic acid/
/GUIDE 153: SUBSTANCES - TOXIC AND/OR CORROSIVE (COMBUSTIBLE)/ First Aid: Move victim to fresh air. Call 911 or emergency medical service. Give artificial respiration if victim is not breathing. Do not use mouth-to-mouth method if victim ingested or inhaled the substance; give artificial respiration with the aid of a pocket mask equipped with a one-way valve or other proper respiratory medical device. Administer oxygen if breathing is difficult. Remove and isolate contaminated clothing and shoes. In case of contact with substance, immediately flush skin or eyes with running water for at least 20 minutes. For minor skin contact, avoid spreading material on unaffected skin. Keep victim warm and quiet. Effects of exposure (inhalation, ingestion or skin contact) to substance may be delayed. Ensure that medical personnel are aware of the material(s) involved and take precautions to protect themselves. /Cresols; Cresols, liquid; Cresols, solid; Cresylic acid/
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3.6 Fire Fighting Procedures
Wear goggles & self-contained breathing apparatus.
Use water spray, dry chemical, foam, or carbon dioxide. Use water spray to keep fire-exposed containers cool.
Water may be used to blanket fire.
If material on fire or involved in fire: Use water in flooding quantities as fog. Solid streams of water may be ineffective. Cool all affected containers with flooding quantities of water. Apply water from as far a distance as possible. Use foam, dry chemical, or carbon dioxide. Use water spray to knock-down vapors.
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3.7 FirePotential
Flammable when exposed to /SRP66: spark/ heat, flames, or oxidants.
Combustible liquid
3.8 Formulations/Preparations
Grades: according to freezing point: 25, 29, 30, 30.5 deg C ...
Pure cresol is a mixture of ortho-, meta- and para- isomers. Crude cresol (commercial cresol) is a mixture of aromatic cmpd containing about 20% of o-cresol, 40% of m-cresol, and 30% of p-cresol with small amount of phenol and xylenols.
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3.9 Protective Equipment and Clothing
The nose and mouth should be protected with a respirator or folded gauze, and the eyes with tight-fitting goggles. Protective clothing, including rubber (not cotton) gloves, should be worn. Clothing should be removed immediately if contaminated by spillage. All clothing worn during one spraying operation should be laundered before re-use.
The use of respirators to achieve compliance with the recommended exposure limits is permitted only: (a) during the time necessary to install or test the required engineering controls, and (b) during emergencies or during nonroutine operations, such as maintenance or repair activities, when the concentration of airborne cresol may exceed the permissible environmental limit.
In the factory it is necessary to take ... precautions in handling cresol. Rubber clothes & articles ... can ... give effective protection.
Wear appropriate personal protective clothing to prevent skin contact.
Wear appropriate eye protection to prevent eye contact.
Eyewash fountains should be provided in areas where there is any possibility that workers could be exposed to the substance; this is irrespective of the recommendation involving the wearing of eye protection.
Facilities for quickly drenching the body should be provided within the immediate work area for emergency use where there is a possibility of exposure. (Note: It is intended that these facilities provide a sufficient quantity or flow of water to quickly remove the substance from any body areas likely to be exposed. The actual determination of what constitutes an adequate quick drench facility depends on the specific circumstances. In certain instances, a deluge shower should be readily available, whereas in others, the availability of water from a sink or hose could be considered adequate.)
Respirator Recommendations: Up to 23 ppm: (Assigned Protection Factor = 10) Any air-purifying half-mask respirator with organic vapor cartridge(s) in combination with an N95, R95, or P95 filter. The following filters may also be used: N99, R99, P99, N100, R100, P100./(Assigned Protection Factor = 10) Any supplied-air respirator.
Respirator Recommendations: Up to 57.5 ppm: (Assigned Protection Factor = 25) Any supplied-air respirator operated in a continuous-flow mode./(Assigned Protection Factor = 25) Any powered air-purifying respirator with an organic vapor cartridge in combination with a high-efficiency particulate filter.
Respirator Recommendations: Up to 115 ppm: (Assigned Protection Factor = 50) Any air-purifying full-facepiece respirator equipped with organic vapor cartridge(s) in combination with an N100, R100, or P100 filter./(Assigned Protection Factor = 50) Any air-purifying, full-facepiece respirator (gas mask) with a chin-style, front- or back-mounted organic vapor canister having an N100, R100, or P100 filter./(Assigned Protection Factor = 50) Any powered, air-purifying respirator with a tight-fitting facepiece and organic vapor cartridge(s) in combination with a high-efficiency particulate filter. Substance reported to cause eye irritation or damage; may require eye protection./(Assigned Protection Factor = 50) Any supplied-air respirator that has a tight-fitting facepiece and is operated in a continuous-flow mode. Substance reported to cause eye irritation or damage; may require eye protection./(Assigned Protection Factor = 50) Any self-contained breathing apparatus with a full facepiece./(Assigned Protection Factor = 50) Any supplied-air respirator with a full facepiece.
Respirator Recommendations: Up to 250 ppm: (Assigned Protection Factor = 2000) Any supplied-air respirator that has a full facepiece and is operated in a pressure-demand or other positive-pressure mode.
Respirator Recommendations: Emergency or planned entry into unknown concentrations or IDLH conditions: (Assigned Protection Factor = 10,000) Any self-contained breathing apparatus that has a full facepiece and is operated in a pressure-demand or other positive-pressure mode./(Assigned Protection Factor = 10,000) 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 positive-pressure breathing apparatus.
Respirator Recommendations: Escape: (Assigned Protection Factor = 50) Any air-purifying, full-facepiece respirator (gas mask) with a chin-style, front- or back-mounted organic vapor canister having an N100, R100, or P100 filter./Any appropriate escape-type, self-contained breathing apparatus.
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3.10 Reactivities and Incompatibilities
Strong oxidizers, acids
3.11 Skin, Eye, and Respiratory Irritations
Vapors cause irritation of eyes, nose, and throat.
Corrosive. Causes severe eye and skin burns. May be harmful if absorbed through skin or inhaled. Irritating to skin, eyes, and respiratory system. Symptoms include severe irritation of eyes with tearing, conjunctivitis, and corneal edema. May act as a skin sensitizer.
... Cresol is a strong dermal irritant and causes frequent dermatitis. Serious or even fatal poisoning may result if large areas of the skin are wet with cresol and the cresol is not removed.
Cresol slightly more corrosive /to the skin or eyes/ than phenol, but systemic effects may be a little milder because of slower absorption.
m-Cresol ... somewhat less toxic and less irritant than phenol, while o-cresol is more toxic and p-cresol is most toxic of all three.
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4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

no data available

2.2 GHS label elements, including precautionary statements

Pictogram(s) no data available
Signal word

no data available

Hazard statement(s)

no data available
Precautionary statement(s)
Prevention

no data available

Response

no data available

Storage

no data available

Disposal

no data available

2.3 Other hazards which do not result in classification

no data available

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5. Synthesis Route
4549-72-8Total: 3 Synthesis Route
 
95-48-7
95-48-7 135 Suppliers
 
4549-72-8
4549-72-8
 
141-52-6
141-52-6 146 Suppliers
 
95-48-7
95-48-7 135 Suppliers
 
4549-72-8
4549-72-8
6. Precursor and Product
precursor:
23788-74-1
23788-74-1
95-48-7
95-48-7
141-52-6
141-52-6
product:
6325-68-4
6325-68-4
1878-49-5
1878-49-5
7345-21-3
7345-21-3
4592-97-6
4592-97-6
39144-34-8
39144-34-8
53498-62-7
53498-62-7
533-06-2
533-06-2
1435-63-8
1435-63-8
78-30-8
78-30-8
5396-28-1
5396-28-1
7. Computed Properties
  • Molecular Weight：108.13782g/mol
  • Molecular Formula：C7H7NaO
  • Compound Is Canonicalized：True
  • XLogP3-AA：130.03945912
  • Monoisotopic Mass：130.03945912
  • Complexity：75.3
  • Rotatable Bond Count：0
  • Hydrogen Bond Donor Count：0
  • Hydrogen Bond Acceptor Count：1
  • Topological Polar Surface Area：23.1
  • Heavy Atom Count：：9
  • Defined Atom Stereocenter Count：0
  • Undefined Atom Stereocenter Count：0
  • Defined Bond Stereocenter Count：0
  • Undefined Bond Stereocenter Count：0
  • Isotope Atom Count：0
  • Covalently-Bonded Unit Count：2
  • CACTVS Substructure Key Fingerprint：AAADcYBgICAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAAAAAADASAmAAyBoAAAACAAiBCAAACAAAgIAAIiAAGCIgIJiKAERKAMAAkwBEIiAeAwCAOAAAAAAAIAAAAAAAAABAAAAAAAAAAAA==
8. Realated Product Infomation
 
1. Names and Identifiers
2. Properties
3. Safety and Handling
4. Msds
5. Synthesis Route
6. Precursor and Product
7. Computational chemical data
8. Realated Product Infomation
 
 
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