(3,5-Dichlorophenyl)methanethiol

Base Information

• Chemical Name: (3,5-Dichlorophenyl)methanethiol
• CAS No.: 65963-17-9
• Molecular Formula: C7H6Cl2S
• Molecular Weight: 193.097
• European Community (EC) Number: 859-880-7
• DSSTox Substance ID: DTXSID50562522
• Wikidata: Q82446720
• Mol file: 65963-17-9.mol

Synonyms:(3,5-Dichlorophenyl)methanethiol;65963-17-9;3,5-Dichlorobenzenemethanethiol;Benzenemethanethiol, 3,5-dichloro-;SCHEMBL9626671;DTXSID50562522;GEO-03033;MFCD23790712;AKOS018444625;G65482;EN300-1288128

Chemical Property of (3,5-Dichlorophenyl)methanethiol

Chemical Property:

• XLogP3: 3.3
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 1
• Exact Mass: 191.9567268
• Heavy Atom Count: 10
• Complexity: 97.8

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=C(C=C(C=C1Cl)Cl)CS

Technology Process of (3,5-Dichlorophenyl)methanethiol

There total 4 articles about (3,5-Dichlorophenyl)methanethiol 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: 56.9%

3,5-dichlorobenzyl carbamimidothioate (131887-73-5) → (3,5-dichlorophenyl)methanethiol (65963-17-9)

Guidance literature:

With methanol; sodium hydroxide; at 0 - 20 ℃; for 15h;

Reference yield:

1,3-dichloro-5-chloromethyl-benzene (3290-06-0) → (3,5-dichlorophenyl)methanethiol (65963-17-9)

Guidance literature:

Multi-step reaction with 2 steps

1: ethanol / 3 h / Heating

2: 10 N aq. NaOH / 0.33 h / 70 °C

With sodium hydroxide; In ethanol;

DOI:10.1021/jm00098a004

Reference yield:

3,5-dichlorobenzylisothiourea hydrochloride (138221-06-4) → (3,5-dichlorophenyl)methanethiol (65963-17-9)

Guidance literature:

With sodium hydroxide; at 20 ℃; Rate constant;

upstream raw materials:

3,5-dichlorobenzyl carbamimidothioate

3,5-dichlorobenzylisothiourea hydrochloride

[(3,5-Dichloro-benzylsulfanyl)-dimethylamino-methylene]-dimethyl-ammonium; iodide

1,3-dichloro-5-chloromethyl-benzene

Downstream raw materials:

1,3-Dichloro-5-(4-chloro-butylsulfanylmethyl)-benzene

(1R,2R)-2-(3,5-Dichloro-phenyl)-1-oxo-hexahydro-1λ⁴-thiopyran-2-carbothioic acid methylamide

2-(3,5-Dichloro-phenyl)-tetrahydro-thiopyran 1-oxide

(+/-)-1-[(4-chlorobutyl)sulphinylmethyl]-3,5-dichlorobenzene

Refernces

• 1、 Brown, Thomas J.,Chapman, Robert F.,Cook, David C.,Hart, Terance W.,McLay, Iain M.,et al.. "Synthesis and Biological Activity of trans-(+/-)-N-Methyl-2-(3-pirydyl)-2-tetrahydrothiopyrancarbothioamide 1-Oxide (RP 49356) and Analogues: A New Class of Potassium Channel Opener". . p. 3613 - 3624. Retrieved 2007/10/02.