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1-Chlorohexane

CAS：544-10-5
MW:120.62042
MF：C6H13Cl

1-Chlorohexane, with the chemical formula C6H13Cl and CAS registry number 544-10-5, is a compound known for its role as an alkyl halide. This colorless liquid is characterized by its six carbon atoms and one chlorine atom attached to the hexane chain. It is commonly used as a solvent and in the synthesis of various organic compounds. 1-Chlorohexane has been studied for its potential use in chemical reactions and as a starting material for the production of other chemicals. It is an important compound in the field of organic chemistry, contributing to the understanding of reaction mechanisms and the development of new synthetic routes.

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Names and ldentifier
Properties
Use and Manufacturing
Safety and Handling
Msds
Computational chemical data
Related Questions
Realated Product Infomation

1. Names and Identifiers

1.1 Name: 1-Chlorohexane

1.2 Synonyms: 1-Chlorhexan; 1-Hexyl chloride; Hexane, 1-chloro-; HEXYL CHLORIDE; N-Chlorohexane; N-HEXYL CHLORIDE; n-Hexylchlorid;

1.3 CAS No.: 544-10-5

1.4 CID: 10992

1.5 EINECS: 208-859-5

1.6 Molecular Formula: C6H13Cl

1.7 Inchi: InChI=1S/C6H13Cl/c1-2-3-4-5-6-7/h2-6H2,1H3

1.8 InChkey: MLRVZFYXUZQSRU-UHFFFAOYSA-N

1.9 Canonical Smiles: CCCCCCCl

1.10 Isomers Smiles: CCCCCCCl

2. Properties

2.1 Solubility: water: insoluble(lit.)

2.2 Appearance: colorless liquid, aromatic odor

2.3 Atmospheric OH Rate Constant: 3.80e-12 cm3/molecule*sec

2.4 Storage: Ambient temperatures.

2.5 Chemical Properties: colourless liquid

2.6 Color/Form: Clear yellow

2.7 HenrysLawConstant: 0.02 atm-m3/mole

2.8 Water Solubility: insoluble in water, soluble in methanol, ethanol, benzene, oils, the majority of organic solvents

2.9 Stability: Stable. Flammable. Incompatible with strong oxidizing agents, strong bases.

2.10 StorageTemp: Flammables area

3. Use and Manufacturing

3.1 Description

1-Chlorohexane, with the chemical formula C6H13Cl, has the CAS number 544-10-5. It appears as a colorless liquid with a mild, sweet odor. The basic structure of 1-Chlorohexane consists of a hexane molecule with one chlorine atom attached to one of the carbon atoms. This compound is insoluble in water. It is important to handle 1-Chlorohexane with caution as it can cause irritation to the skin and eyes. Ingestion or inhalation of this chemical may cause nausea, vomiting, and respiratory irritation. It is also harmful to aquatic organisms and may cause long-term adverse effects in the aquatic environment. Proper safety measures should be taken to prevent its release into the environment.

Applicable Fields

Solvent: 1-Chlorohexane is commonly used as a solvent in various industries. Its purpose in this field involves its ability to dissolve or disperse other substances. The mechanism of action as a solvent is based on its molecular structure, which allows it to interact with different types of molecules and facilitate their dispersion or dissolution.

Chemical Synthesis: This compound is also used in chemical synthesis processes. Its purpose in this field involves its ability to act as a reactant or reagent in various chemical reactions. The mechanism of action in chemical synthesis depends on the specific reaction and the role that 1-Chlorohexane plays in it.

Storage

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

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3.2 General Description: Mobil, clear liquid.

4. Safety and Handling

4.1 Safety: Safety information of 1-Chlorohexane (544-10-5):
Hazard Codes Xi,N
Risk Statements 10-37-20/21-50/53
R10: Flammable
R37: Irritating to the respiratory system
R20/21: Harmful by inhalation and in contact with skin
R50/53: Very Toxic to aquatic organisms, may cause long-term adverse effects in the aquatic environment
Safety Statements 23-24/25-16-61-60
S23: Do not breathe gas/fumes/vapor/spray (appropriate wording to be specified by the manufacturer)
S24/25: Avoid contact with skin and eyes
S16: Keep away from sources of ignition - No smoking
S61: Avoid release to the environment. Refer to special instructions safety data sheet S60: This material and/or its container must be disposed of as hazardous waste
RIDADR UN 1993 3/PG 3
WGK Germany 1
HazardClass 3
PackingGroup III
HS Code 29031980

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4.2 Specification: Halogenated aliphatic compounds, such as 1-Chlorohexane , are moderately or very reactive. Reactivity generally decreases with increased degree of substitution of halogen for hydrogen atoms. Materials in this group may be incompatible with strong oxidizing and reducing agents. Also, they may be incompatible with many amines, nitrides, azo/diazo compounds, alkali metals, and epoxides.

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4.3 Toxicity: LD50 orally in Rabbit: 7000 mg/kg

5. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Flammable liquids, Category 3

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word	Warning
Hazard statement(s)	H226 Flammable liquid and vapour
Precautionary statement(s)
Prevention	P210 Keep away from heat, hot surfaces, sparks, open flames and other ignition sources. No smoking. P233 Keep container tightly closed. P240 Ground and bond container and receiving equipment. P241 Use explosion-proof [electrical/ventilating/lighting/...] equipment. P242 Use non-sparking tools. P243 Take action to prevent static discharges. P280 Wear protective gloves/protective clothing/eye protection/face protection.
Response	P303+P361+P353 IF ON SKIN (or hair): Take off immediately all contaminated clothing. Rinse skin with water [or shower]. P370+P378 In case of fire: Use ... to extinguish.
Storage	P403+P235 Store in a well-ventilated place. Keep cool.
Disposal	P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

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6. Synthesis Route

544-10-5Total: 42 Synthesis Route

111-27-3 228 Suppliers

544-10-5 43 Suppliers

110-54-3 235 Suppliers

544-10-5 43 Suppliers

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7. Precursor and Product

precursor:

628-44-4

592-41-6

110-54-3

543-59-9

111-25-1

638-28-8

111-27-3

product:

638-45-9

372-54-3

111-85-3

592-41-6

629-06-1

373-14-8

928-65-4

111-25-1

111-31-9

111-26-2

8. Computed Properties

Molecular Weight：120.62042g/mol
Molecular Formula：C₆H₁₃Cl
Compound Is Canonicalized：True
XLogP3-AA：120.0705781
Monoisotopic Mass：120.0705781
Complexity：27.4
Rotatable Bond Count：4
Hydrogen Bond Donor Count：0
Hydrogen Bond Acceptor Count：0
Topological Polar Surface Area：0
Heavy Atom Count：：7
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：1
CACTVS Substructure Key Fingerprint：AAADccBgAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGAIAAAAACAOAAEACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAIBAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

9. Toltal 34 Suppliers View more

Hangzhou KieRay Chem Co., Ltd.

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Tel: Update Time:2024/06/20

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Hangzhou ZeErRui Chemical Co., Ltd.

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Tel: Update Time:2024/03/12

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Hangzhou Dingyan Chem Co.,Ltd

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Tel: Update Time:2024/11/15

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Dayang Chem (Hangzhou) Co., Ltd.

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Tel: Update Time:2024/06/17

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Suzhou Yacoo Chemical Reagent Corporation

Tel: Update Time:2015/11/20

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10. Related Questions

: What are the applications of 1-Chlorohexane and how is it produced?Overview[1] 1-Chlorohexane is primarily used as an intermediate in pharmaceutical and organic synthesis, commonly employed in laboratory research and chemical pharmaceutical synthesis processes. Appli..

11. Realated Product Infomation