[(3-Chloro-2-methylpropyl)sulfanyl]benzene

Base Information

• Chemical Name: [(3-Chloro-2-methylpropyl)sulfanyl]benzene
• CAS No.: 13012-61-8
• Molecular Formula: C10H13ClS
• Molecular Weight: 200.732
• DSSTox Substance ID: DTXSID30503054
• Mol file: 13012-61-8.mol

Synonyms:13012-61-8;[(3-Chloro-2-methylpropyl)sulfanyl]benzene;DTXSID30503054;QPLOEMDUXCIBKR-UHFFFAOYSA-N;AKOS013553211;1-Phenylthio-2-methyl-3-chloropropane

Chemical Property of [(3-Chloro-2-methylpropyl)sulfanyl]benzene

Chemical Property:

• XLogP3: 3.8
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 4
• Exact Mass: 200.0426493
• Heavy Atom Count: 12
• Complexity: 110

Purity/Quality:

85.0-99.8% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(CSC1=CC=CC=C1)CCl

Technology Process of [(3-Chloro-2-methylpropyl)sulfanyl]benzene

There total 7 articles about [(3-Chloro-2-methylpropyl)sulfanyl]benzene 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: 69.0%

1-bromo-3-chloro-2-methyl propane (6974-77-2) + thiophenol (108-98-5) → [(3-chloro-2-methylpropyl)sulfanyl]benzene (13012-61-8)

Guidance literature:

With triethylamine; In tetrahydrofuran; at 20 ℃;

DOI:10.1002/chem.201905461

Reference yield:

(+/-)-2-methyl-3-(phenylthio)propan-1-ol (63365-87-7) → [(3-chloro-2-methylpropyl)sulfanyl]benzene (13012-61-8)

Guidance literature:

With thionyl chloride;

DOI:10.1021/ja00451a039

Reference yield:

2-methyl-3-(phenylsulfanyl)propanal (56102-14-8,173167-75-4) → [(3-chloro-2-methylpropyl)sulfanyl]benzene (13012-61-8)

Guidance literature:

Multi-step reaction with 2 steps

1: NaBH₄

2: SOCl₂

With sodium tetrahydroborate; thionyl chloride;

DOI:10.1021/ja00451a039

upstream raw materials:

thiophenol

3-Chloro-2-methylpropene

(+/-)-2-methyl-3-(phenylthio)propan-1-ol

2-methyl-3-(phenylsulfanyl)propanal

Downstream raw materials:

2-methyl-3-chloropropyl phenyl sulfone

(3S)-3-methyl-4-phenylsulfonylbutanol

(R)-4-Benzenesulfonyl-3-methyl-butan-1-ol

3-methyl-4-phenylsulfonylbutanoic acid