3,4-Dichlorobenzyl mercaptan

Base Information

• Chemical Name: 3,4-Dichlorobenzyl mercaptan
• CAS No.: 36480-40-7
• Molecular Formula: C7H6 Cl2 S
• Molecular Weight: 193.097
• Hs Code.: 2930909090
• European Community (EC) Number: 253-054-4
• DSSTox Substance ID: DTXSID50189990
• Nikkaji Number: J308.275J
• Wikidata: Q83062230
• Pharos Ligand ID: 4BYKSRN9RU9K
• ChEMBL ID: CHEMBL1224626
• Mol file: 36480-40-7.mol

Synonyms:3,4-Dichlorobenzyl mercaptan;36480-40-7;3,4-Dichlorobenzenemethanethiol;(3,4-Dichlorophenyl)methanethiol;3,4-Dichlorotoluene-alpha-thiol;CHEMBL1224626;Benzenemethanethiol, 3,4-dichloro-;EINECS 253-054-4;(3,4-Dichloro-phenyl)-methanethiol;D0Z0BB;SCHEMBL232137;DTXSID50189990;(3,4-Dichlorophenyl)methanethiol #;BDBM50325571;GEO-00980;MFCD00039651;AKOS000200084;FT-0614241;EN300-1085534

Chemical Property of 3,4-Dichlorobenzyl mercaptan

Chemical Property:

• Vapor Pressure: 0.0121mmHg at 25°C
• Refractive Index: 1.6080
• Boiling Point: 269.4°Cat760mmHg
• PKA: 8.83±0.10(Predicted)
• Flash Point: 108.3°C
• PSA: 38.80000
• Density: 1.343g/cm³
• LogP: 3.42320
• Sensitive.: Air Sensitive
• Water Solubility.: Difficult to mix in water.
• XLogP3: 3.7
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 1
• Exact Mass: 191.9567268
• Heavy Atom Count: 10
• Complexity: 108

Purity/Quality:

98%Min ^*data from raw suppliers

3,4-Dichlorobenzyl mercaptan ^*data from reagent suppliers

Safty Information:

• Pictogram(s): R20/21/22:Harmful by inhalation, in contact with skin and if swallowed.
• Hazard Codes: R20/21/22:Harmful by inhalation, in contact with skin and if swallowed.
• Statements: 20/21/22
• Safety Statements: 23-36/37

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC(=C(C=C1CS)Cl)Cl
• Uses: Reatant in the synthesis of substituted pyridazines. 3,4-Dichlorobenzyl mercaptan helps to improve the semiconductor morphologies.

Technology Process of 3,4-Dichlorobenzyl mercaptan

There total 7 articles about 3,4-Dichlorobenzyl mercaptan 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:

3,4-Dichlorophenylmethyl chloride (102-47-6) → 3,4-dichlorobenzyl mercaptan (36480-40-7)

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:

S-(3,4-dichlorobenzyl)isothiourea (22297-13-8) → 3,4-dichlorobenzyl mercaptan (36480-40-7)

Guidance literature:

With sodium hydroxide; at 70 ℃; for 0.333333h;

DOI:10.1021/jm00098a004

Reference yield:

3,4-Dichlorophenylmethyl chloride (102-47-6) + thiourea (17356-08-0) → 3,4-dichlorobenzyl mercaptan (36480-40-7)

Guidance literature:

With sodium hydroxide; ethanol;

DOI:10.1021/ja01149a059

upstream raw materials:

dimethyl-dithiocarbamic acid-(3,4-dichloro-benzyl ester)

1,1'-bis<3,4-dichlorobenzene>

3,4-Dichlorophenylmethyl chloride

thiourea

Downstream raw materials:

4-(2-fluorophenyl)-1,2,3,6-tetrahydro-1-methylpyridine

4-(3,4-Dichloro-benzylsulfanyl)-4-(2-fluoro-phenyl)-1-methyl-piperidine

(R)-2-(Benzyl-benzyloxycarbonyl-amino)-3-(3,4-dichloro-benzylsulfanyl)-propionic acid

(1R,2S,3R,5R,6R)-2-azido-3-(3,4-dichlorobenzylsulfanyl)-6-fluorobicyclo[3.1.0]hexane-2,6-dicarboxylic acid diethyl ester

Refernces

• 1、 Tait,Di Bella,Bondi,Quaglio,Fabio. "Carbamimidothioic acid phenylmethyl ester salts and their N,N'-tetramethyl derivatives as possible antimicrobial agents". . p. 617 - 630. Retrieved 2007/10/02.