1-Chlorohexane

Base Information

• Chemical Name: 1-Chlorohexane
• CAS No.: 544-10-5
• Deprecated CAS: 61383-30-0
• Molecular Formula: C6H13Cl
• Molecular Weight: 120.622
• Hs Code.: 29031980
• European Community (EC) Number: 208-859-5
• UN Number: 1993
• UNII: R5L7I6O9NW
• DSSTox Substance ID: DTXSID1060265
• Nikkaji Number: J2.647F
• Wikidata: Q15726107
• ChEMBL ID: CHEMBL156095
• Mol file: 544-10-5.mol

Synonyms:1-chlorohexane

Chemical Property of 1-Chlorohexane

Chemical Property:

• Appearance/Colour: colorless liquid, aromatic odor
• Vapor Pressure: 10.2mmHg at 25°C
• Melting Point: -94 °C(lit.)
• Refractive Index: n20/D 1.419(lit.)
• Boiling Point: 133.935 °C at 760 mmHg
• Flash Point: 26.667 °C
• PSA: 0.00000
• Density: 0.868 g/cm³
• LogP: 2.80550
• XLogP3: 3.6
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 0
• Rotatable Bond Count: 4
• Exact Mass: 120.0705781
• Heavy Atom Count: 7
• Complexity: 27.4
• Transport DOT Label: Combustible Liquid

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s): Xi,N
• Hazard Codes: Xi:Irritant
• Statements: R10:; R20/21:; R37:
• Safety Statements: S16:; S23:

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Chemical Classes: Other Classes -> Halogenated Aliphatics, Saturated
• Canonical SMILES: CCCCCCCl

Technology Process of 1-Chlorohexane

There total 57 articles about 1-Chlorohexane which guide to synthetic route it. The literature collected by LookChem mainly comes from the sharing of users and the free literature resources found by Internet computing technology. We keep the original model of the professional version of literature to make it easier and faster for users to retrieve and use. At the same time, we analyze and calculate the most feasible synthesis route with the highest yield for your reference as below:

synthetic route:

Reference yield: 99.0%

hexan-1-ol (111-27-3) → 1-Chlorohexane (544-10-5)

Guidance literature:

With priphenylchlorophosphonium phosphorodichloridate; at 20 ℃;

DOI:10.1023/A:1013264726682

Reference yield: 82.0%

hexyl methyl ether (4747-07-3) → 1-Chlorohexane (544-10-5) + benzeneacetic acid methyl ester (101-41-7)

Guidance literature:

With phenylacetyl chloride; zinc; In Petroleum ether; at 28 ℃; for 4h; Yields of byproduct given;

DOI:10.1021/jo00108a048

Reference yield: 82.0%

hexyl methyl ether (4747-07-3) + phenylacetyl chloride (103-80-0) → 1-Chlorohexane (544-10-5) + benzeneacetic acid methyl ester (101-41-7)

Guidance literature:

With zinc; In Petroleum ether; at 28 ℃; for 4h; Yields of byproduct given;

DOI:10.1021/jo00108a048

upstream raw materials:

1-hexene

hexane

2-Hexenyl chloride

hexan-1-ol

Downstream raw materials:

triethylsilyl chloride

N-hexylaniline

hexyl(4-methylphenyl)sulfane

1-fluorohexane

Refernces

• 1、 Tarasova,Roitberg. "". . . Retrieved 1974.
• 2、 Geng, Jiao,Hu, Xingbang,Liu, Qiang,Wu, Youting,Yang, Liu,Yao, Chenfei. "Controlling the Lewis Acidity and Polymerizing Effectively Prevent Frustrated Lewis Pairs from Deactivation in the Hydrogenation of Terminal Alkynes". . p. 3685 - 3690. Retrieved 2021/05/31.
• 3、 -. "A preparing method of diethylamino hydroxybenzoyl hexylbenzoate". Paragraph 0069-0071. . Retrieved 2020/03/28.