Benzene, (3-chlorobutyl)

Base Information

• Chemical Name: Benzene, (3-chlorobutyl)
• CAS No.: 4830-94-8
• Molecular Formula: C10H13Cl
• Molecular Weight: 168.666
• DSSTox Substance ID: DTXSID60335289
• Nikkaji Number: J1.496.103H
• Mol file: 4830-94-8.mol

Synonyms:Benzene, (3-chlorobutyl);4830-94-8;1-Phenyl-3-chlorobutane;SCHEMBL2239690;DTXSID60335289;AKOS009236099

Chemical Property of Benzene, (3-chlorobutyl)

Chemical Property:

• XLogP3: 3.6
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 0
• Rotatable Bond Count: 3
• Exact Mass: 168.0705781
• Heavy Atom Count: 11
• Complexity: 95

Purity/Quality:

95% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: CC(CCC1=CC=CC=C1)Cl

Technology Process of Benzene, (3-chlorobutyl)

There total 24 articles about Benzene, (3-chlorobutyl) 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: 93.0%

1-methyl-3-phenylpropyl methanesulfonate (75803-21-3) → (3-chlorobutyl)benzene (4830-94-8)

Guidance literature:

With 1-butyl-3-methylimidazolium chloride; at 60 ℃; for 8h; Inert atmosphere; Green chemistry;

DOI:10.1055/s-0032-1317473 DOI:10.1055/s-0032-1317473

Reference yield: 92.0%

4-Phenyl-2-butanone (2550-26-7) → (3-chlorobutyl)benzene (4830-94-8)

Guidance literature:

With indium(III) hydroxide; dimethylmonochlorosilane; In chloroform; at 60 ℃; for 3h;

DOI:10.1021/ja0283246

Reference yield: 86.0%

2-methyl-4-phenylbutanoic acid (1949-41-3) → (3-chlorobutyl)benzene (4830-94-8)

Guidance literature:

With tert-butylhypochlorite; silver triflate-bis(1,10-phenanthroline) complex; In acetonitrile; at 20 ℃; for 24h; Inert atmosphere;

DOI:10.1021/ja210361z

upstream raw materials:

N-(1-phenylbutan-3-yl)benzamide

isopropyl chloride

phenyldiazomethane

propene

Downstream raw materials:

trans-4-phenyl-2-butene

1-methylindane

1-butylbenzene

1-phenyl-2-butene