3-Chlorothioanisole

Base Information

• Chemical Name: 3-Chlorothioanisole
• CAS No.: 4867-37-2
• Molecular Formula: C7H7ClS
• Molecular Weight: 158.652
• Hs Code.: 2930909090
• European Community (EC) Number: 610-431-1
• NSC Number: 133796
• DSSTox Substance ID: DTXSID50197575
• Nikkaji Number: J344.017F
• Wikidata: Q72459885
• Mol file: 4867-37-2.mol

Synonyms:3-chlorophenyl methyl sulfide;3-CPMS

Chemical Property of 3-Chlorothioanisole

Chemical Property:

• Vapor Pressure: 0.19mmHg at 25°C
• Refractive Index: 1.6
• Boiling Point: 217.9 °C at 760 mmHg
• Flash Point: 87.6 °C
• PSA: 25.30000
• Density: 1.2 g/cm³
• LogP: 3.06190
• XLogP3: 2.8
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 1
• Exact Mass: 157.9956991
• Heavy Atom Count: 9
• Complexity: 85

Purity/Quality:

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

3-Chlorothioanisole ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi
• Statements: 22-36/37/38
• Safety Statements: 23-36/37-36-26

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: CSC1=CC(=CC=C1)Cl

Technology Process of 3-Chlorothioanisole

There total 20 articles about 3-Chlorothioanisole 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: 100.0%

3-chlorophenylthiol (2037-31-2) + methoxy(diphenyl)-λ6-sulfanenitrile (127022-75-7) → 1-chloro-3-methylsulfanylbenzene (4867-37-2) + S,S-diphenylsulphoximine (22731-83-5)

Guidance literature:

In benzene; at 30 ℃; for 7h; Yields of byproduct given;

DOI:10.1246/bcsj.64.3176

Reference yield: 97.0%

3-chlorophenylthiol (2037-31-2) → 1-chloro-3-methylsulfanylbenzene (4867-37-2)

Guidance literature:

In N,N-dimethyl-formamide; at 20 ℃; for 5h; Inert atmosphere;

DOI:10.1002/adsc.201400941

Reference yield: 92.0%

1,3-Dichlorobenzene (541-73-1) + sodium thiomethoxide (5188-07-8) → 1-chloro-3-methylsulfanylbenzene (4867-37-2)

Guidance literature:

In N,N,N,N,N,N-hexamethylphosphoric triamide; at 100 ℃; for 0.5h;

DOI:10.1055/s-1982-29843

upstream raw materials:

3-chlorophenylthiol

Dibutyl sulfide

3-chlorophenyl methyl sulfoxide

methoxy(diphenyl)-λ⁶-sulfanenitrile

Downstream raw materials:

3-<2-Chlor-4-methylmercapto-benzoyl>-propionsaeure

3-chlorophenyl methyl sulfoxide

acetic acid

3-chlorophenyl methyl sulfone

Refernces

• 1、 Kong, Zhenshuo,Pan, Chao,Li, Ming,Wen, Lirong,Guo, Weisi. "Scalable electrochemical reduction of sulfoxides to sulfides". supporting information. p. 2773 - 2777. Retrieved 2021/04/21.
• 2、 Wang, Ying-Yu,Wu, Xiang-Mei,Yang, Ming-Hua. "Copper-Catalyzed Methylthiolation of Aryl Iodides and Bromides with Dimethyl Disulfide in Water". supporting information. . Retrieved 2020/07/20.