3-Chlorohexane

Base Information

• Chemical Name: 3-Chlorohexane
• CAS No.: 2346-81-8
• Deprecated CAS: 128399-27-9
• Molecular Formula: C6H13 Cl
• Molecular Weight: 120.622
• Hs Code.: 2903199000
• European Community (EC) Number: 219-072-1,271-741-7
• DSSTox Substance ID: DTXSID90870956
• Nikkaji Number: J97.418H
• Mol file: 2346-81-8.mol

Synonyms:3-Chlorohexane;2346-81-8;Hexane, 3-chloro-;EINECS 219-072-1;EINECS 271-741-7;68606-33-7;3-chloro-hexane;3-Hexyl Chloride;SCHEMBL483757;DTXSID90870956;MFCD00039350;AKOS009159001;CS-16751;CS-0102884;FT-0634206;D76318

Chemical Property of 3-Chlorohexane

Chemical Property:

• Vapor Pressure: 15mmHg at 25°C
• Melting Point: -35.1°C (estimate)
• Refractive Index: 1.4160-1.4200
• Boiling Point: 125°Cat760mmHg
• Flash Point: 25°C
• PSA: 0.00000
• Density: 0.865g/cm³
• LogP: 2.80390
• XLogP3: 3
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 0
• Rotatable Bond Count: 3
• Exact Mass: 120.0705781
• Heavy Atom Count: 7
• Complexity: 35.2

Purity/Quality:

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

3-Chlorohexane >95.0%(GC) ^*data from reagent suppliers

Safty Information:

• Statements: 10
• Safety Statements: 16

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCCC(CC)Cl

Technology Process of 3-Chlorohexane

There total 12 articles about 3-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: 11.3%

hexane (110-54-3) → 2-chlorohexane (638-28-8) + 3-chlorohexane (2346-81-8)

Guidance literature:

With sodium hypochlorite; [(1-(2-pyridylmethyl)-4,7-dimethyl-1,4,7-triazacyclononane)Ni^II(CH₃CN)₂](OTf)₂; acetic acid; In water; acetonitrile; at 20 ℃; for 2h; Catalytic behavior; Sealed tube;

DOI:10.1021/acs.inorgchem.5b01463

Reference yield: 0.3%

hexane (110-54-3) → 2-chlorohexane (638-28-8) + 1-Chlorohexane (544-10-5) + 3-chlorohexane (2346-81-8)

Guidance literature:

With N-chloropiperidinium perchlorate; In trifluoroacetic acid; at 5 ℃; for 8h; Yield given. Yields of byproduct given; Irradiation;

Reference yield:

tetrachloromethane (56-23-5) + hexane (110-54-3) → 2-chlorohexane (638-28-8) + chloroform (67-66-3,8013-54-5) + 1-Chlorohexane (544-10-5) + 3-chlorohexane (2346-81-8)

Guidance literature:

With bis(triphenylphosphine)platinum(II) dichloride; In acetonitrile; at 140 ℃; Product distribution; Rate constant; other reagents, temperature;

upstream raw materials:

3-hexene

n-hexan-3-ol

hexane

2-hexene

Downstream raw materials:

4-ethylheptanoic acid

(4-ethylheptyl)benzene

hexane

2,3-dichloro-hexane

Refernces

• 1、 Melo, Isis L.,Lube, Leonardo M.,Neves, Eduardo S.,Terra, Wagner S.,Fernandes, Christiane,Matos, Carlos R.R.,Franco, Roberto W.A.,Resende, Jackson A.L.C.,Valente, Daniel C.A.,Horta, Bruno A.C.,Cardozo, Thiago M.,Horn, Adolfo. "Experimental and theoretical studies of a greener catalytic system for saturated hydrocarbon chlorination composed by trichloroisocyanuric acid and a copper(II) compound". . p. 150 - 158. Retrieved 2018.
• 2、 McMillan, Alastair J.,Sieńkowska, Martyna,Di Lorenzo, Piero,Gransbury, Gemma K.,Chilton, Nicholas F.,Salamone, Michela,Ruffoni, Alessandro,Bietti, Massimo,Leonori, Daniele. "Practical and Selective sp3 C?H Bond Chlorination via Aminium Radicals". supporting information. p. 7132 - 7139. Retrieved 2021/03/03.
• 3、 Liu, Shouxin,Zhang, Qi,Tian, Xia,Fan, Shiming,Huang, Jing,Whiting, Andrew. "Highly selective halogenation of unactivated C(sp3)-H with NaX under co-catalysis of visible light and Ag@AgX". . p. 4729 - 4737. Retrieved 2018/10/23.