1-Chloroheptane

Base Information

• Chemical Name: 1-Chloroheptane
• CAS No.: 629-06-1
• Molecular Formula: C7H15 Cl
• Molecular Weight: 134.649
• Hs Code.: 29031990
• European Community (EC) Number: 211-070-9
• UN Number: 1993
• UNII: 2F3Z1E37X5
• DSSTox Substance ID: DTXSID4060864
• Nikkaji Number: J1.700K
• Wikidata: Q15726086
• ChEMBL ID: CHEMBL1797136
• Mol file: 629-06-1.mol

Synonyms:1-CHLOROHEPTANE;629-06-1;Heptyl chloride;Heptane, 1-chloro-;n-Heptyl chloride;1-chloro-heptane;C7H15Cl;UNII-2F3Z1E37X5;2F3Z1E37X5;EINECS 211-070-9;nHeptyl Chloride;1-chloranylheptane;normal-Heptyl chloride;1-Chloroheptane, 99%;SCHEMBL44335;CHEMBL1797136;DTXSID4060864;MFCD00001021;STL280514;AKOS000118768;CS-0204709;FT-0607647;EN300-19404;A834082;J-802253;Q15726086

Chemical Property of 1-Chloroheptane

Chemical Property:

• Appearance/Colour: clear, colorless liquid.
• Vapor Pressure: 3.35mmHg at 25°C
• Melting Point: ?69 °C(lit.)
• Refractive Index: n20/D 1.425(lit.)
• Boiling Point: 159-161 °C(lit.)
• Flash Point: 41 ºC
• PSA: 0.00000
• Density: 0.88
• LogP: 3.19560
• Storage Temp.: Flammables area
• Water Solubility.: Insoluble
• XLogP3: 4.2
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 0
• Rotatable Bond Count: 5
• Exact Mass: 134.0862282
• Heavy Atom Count: 8
• Complexity: 35.4
• Transport DOT Label: Combustible Liquid

Purity/Quality:

98%,99%, ^*data from raw suppliers

1-Chloroheptane ^*data from reagent suppliers

Safty Information:

• Hazard Codes: Xi,N
• Statements: 10-36/37/38-52/53
• Safety Statements: 26-36-61

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Chemical Classes: Other Classes -> Halogenated Aliphatics, Saturated
• Canonical SMILES: CCCCCCCCl
• Uses: 1-Chloroheptane was used in the coupling of a GC to the ICP-MHMS-FPC for the determination of halogenated hydrocarbons and organometallic species.

Technology Process of 1-Chloroheptane

There total 33 articles about 1-Chloroheptane 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: 88.0%

butyl magnesium bromide (693-04-9) + 1.3-chlorobromopropane (109-70-6) → 1-Chloroheptane (629-06-1)

Guidance literature:

dilithium tetrachlorocuprate; In tetrahydrofuran; 1-methyl-pyrrolidin-2-one; at 20 ℃;

DOI:10.1016/S0040-4020(00)00128-9

Reference yield: 84.0%

1,4-diheptylpiperazine (82394-18-1) → 1-Chloroheptane (629-06-1)

Guidance literature:

With phenyl chloroformate; In benzene; Heating;

DOI:10.1016/S0040-4039(00)95746-0

Reference yield: 83.0%

n-heptyl chloroformate (33758-34-8) → 1-Chloroheptane (629-06-1)

Guidance literature:

With N,N-dimethyl-formamide; at 68 ℃;

DOI:10.1021/jo00163a047

upstream raw materials:

n-heptane

n-heptan1ol

1-Heptylamine

1-fluoroheptane

Downstream raw materials:

1-Trimethylheptan

1-Iodoheptane

1-Heptylamine

sodium heptanesulfonate

Refernces

• 1、 Li,Sheng,Qiu,Zhang. "Ferric chloride-catalyzed deoxygenattve chlorination of carbonyl compounds to halides". . p. 412 - 415. Retrieved 2008/02/07.
• 2、 Leadbeater, Nicholas E.,Torenius, Hanna M.,Tye, Heather. "Ionic liquids as reagents and solvents in conjunction with microwave heating: Rapid synthesis of alkyl halides from alcohols and nitriles from aryl halides". . p. 2253 - 2258. Retrieved 2007/10/03.