4-Chlorobenzyl mercaptan

Base Information

• Chemical Name: 4-Chlorobenzyl mercaptan
• CAS No.: 6258-66-8
• Molecular Formula: C7H7 Cl S
• Molecular Weight: 158.652
• Hs Code.: 29309090
• European Community (EC) Number: 228-395-7
• NSC Number: 108735
• DSSTox Substance ID: DTXSID00211619
• Nikkaji Number: J150.750H
• Wikidata: Q72517431
• ChEMBL ID: CHEMBL1224555
• Mol file: 6258-66-8.mol

Synonyms:4-Chlorobenzyl mercaptan;6258-66-8;4-Chlorobenzylmercaptan;4-Chlorobenzenemethanethiol;(4-Chlorophenyl)methanethiol;Benzenemethanethiol, 4-chloro-;p-Chlorobenzyl mercaptan;p-Chlorotoluene-alpha-thiol;C7H7ClS;CHEMBL1224555;EINECS 228-395-7;NSC 108735;4-Chloro benzyl mercaptan;4-chlorobenzyl thiol;p-chlorobenzylmercaptan;4-chloro-benzylmercaptan;4-chlorophenylmethanethiol;4-chlorophenyl methanethiol;D09ZJW;4-chloro-alpha-toluenethiol;(4-Chlorophenyl)-methanethiol;SCHEMBL307618;(4-Chloro-phenyl)-methanethiol;(4-Chlorophenyl)methanethiol #;DTXSID00211619;4-Chlorobenzenemethanethiol, 98%;STR02043;BDBM50325564;MFCD00004870;NSC108735;AKOS000119503;NSC-108735;AC-10961;CS-0235904;FT-0607326;FT-0653190;EN300-16493;D89283;A805016;A833868;W-104989;Z55948216

Chemical Property of 4-Chlorobenzyl mercaptan

Chemical Property:

• Appearance/Colour: Clear, colorless liquid. With a stench.
• Melting Point: 19-20 °C(lit.)
• Refractive Index: n20/D 1.5893(lit.)
• Boiling Point: 125°C 35mm
• PKA: 9.32±0.10(Predicted)
• Flash Point: 76 ºC
• PSA: 38.80000
• Density: 1.2
• LogP: 2.76980
• Sensitive.: Stench
• XLogP3: 2.9
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 1
• Exact Mass: 157.9956991
• Heavy Atom Count: 9
• Complexity: 77

Purity/Quality:

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

4-Chlorobenzyl Mercaptan ^*data from reagent suppliers

Safty Information:

• Hazard Codes: Xi,Xn
• Statements: 36/37/38-20/21/22
• Safety Statements: 26-36/37/39-37/39

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC(=CC=C1CS)Cl

Technology Process of 4-Chlorobenzyl mercaptan

There total 26 articles about 4-Chlorobenzyl 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: 95.0%

1-chloro-4-[[[(Z)-2-(4-methylphenylsulfonyl)vinyl]sulfanyl]methyl]benzene → (4-chlorophenyl)methanethiol (6258-66-8)

Guidance literature:

With pyrrolidine; In acetonitrile; at 20 ℃;

DOI:10.1016/S0040-4039(03)01614-9

Reference yield: 93.0%

1-Chloro-4-(chloromethyl)benzene (104-83-6) → (4-chlorophenyl)methanethiol (6258-66-8)

Guidance literature:

With hydrosulfide exchange resin; In acetonitrile; at 25 ℃; for 0.25h;

DOI:10.1039/a707241d

Reference yield: 92.0%

S-(4-chlorobenzyl) ethanethioate (624731-62-0) → (4-chlorophenyl)methanethiol (6258-66-8)

Guidance literature:

With methanol; tetra-n-butylammonium cyanide; In chloroform; at 20 ℃; for 3h;

DOI:10.1016/j.tet.2005.09.092

upstream raw materials:

4-chlorobenzyl dimethylcarbamodithioate

1-Chloro-4-(chloromethyl)benzene

thiourea

ethanol

Downstream raw materials:

(4-chloro-benzyl)-[2]thienylmethyl sulfide

S,S-Bis<4-chlorobenzyl> dithiocarbonate

D-galactose-[bis-(4-chloro-benzyl)-dithioacetal]

bis(4-chloro-benzylthio)methane

Refernces

• 1、 Eriksen, Kristina,Ulfkj?r, Anne,S?lling, Theis I.,Pittelkow, Michael. "Benzylic Thio and Seleno Newman-Kwart Rearrangements". . p. 10786 - 10797. Retrieved 2018/09/06.
• 2、 Lai, Hsiao-Fang,Chen, Chiing-Chang,Wu, Ren-Jang,Lu, Chung-Shin. "Thiobencarb degradation by TiO2 photocatalysis: Parameter and reaction pathway investigations". experimental part. p. 87 - 97. Retrieved 2012/07/28.