2-Bromobenzyl mercaptan

Base Information

• Chemical Name: 2-Bromobenzyl mercaptan
• CAS No.: 143888-85-1
• Molecular Formula: C7H7BrS
• Molecular Weight: 203.103
• Hs Code.: 29309090
• European Community (EC) Number: 674-550-0
• DSSTox Substance ID: DTXSID00378630
• Wikidata: Q72451941
• Mol file: 143888-85-1.mol

Synonyms:2-Bromobenzyl mercaptan;143888-85-1;(2-bromophenyl)methanethiol;2-Bromobenzylmercaptan;Benzenemethanethiol, 2-bromo-;2-bromobenzylthiol;2-(bromobenzyl) mercaptan;MFCD04038925;(2-Bromobenzyl) mercaptan;2-Bromobenzenemethanethiol;(2-Bromo-phenyl)-methanethiol;2-Bromobenzyl mercaptan, 97%;SCHEMBL1145269;DTXSID00378630;UJNSDLRPHRMVGZ-UHFFFAOYSA-N;STR04271;AKOS009076010;AC-16429;B3747;FT-0611540;EN300-22396;J-508507

Chemical Property of 2-Bromobenzyl mercaptan

Chemical Property:

• Vapor Pressure: 0.0211mmHg at 25°C
• Refractive Index: n20/D 1.6170(lit.)
• Boiling Point: 259.319 °C at 760 mmHg
• PKA: 9.15±0.10(Predicted)
• Flash Point: 110.632 °C
• PSA: 38.80000
• Density: 1.494 g/cm³
• LogP: 2.87890
• Sensitive.: Air Sensitive
• XLogP3: 2.7
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 1
• Exact Mass: 201.94518
• Heavy Atom Count: 9
• Complexity: 85

Purity/Quality:

97% ^*data from raw suppliers

2-Bromobenzyl Mercaptan ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi
• Statements: 36/37/38-20/21/22
• Safety Statements: 23-24/25-36/37/38-20/21/22

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC=C(C(=C1)CS)Br

Technology Process of 2-Bromobenzyl mercaptan

There total 6 articles about 2-Bromobenzyl 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: 100.0%

1-Bromo-2-bromomethyl-benzene (3433-80-5) → (2-bromophenyl)methanethiol (143888-85-1)

Guidance literature:

With methanol; potassium thioacetate; at 20 ℃; for 0.25h;

DOI:10.1021/acs.orglett.0c02090

Reference yield: 94.0%

3-(2-Bromo-benzylsulfanyl)-2-(2-chloro-benzyl)-5-p-tolyl-isoxazol-2-ium; bromide → (2-bromophenyl)methanethiol (143888-85-1) + 1,2-bis(2-bromobenzyl)disulfide (63911-80-8) + 2-(2-Chloro-benzyl)-5-p-tolyl-2,3-dihydro-isoxazole

Guidance literature:

With sodium tetrahydroborate; In ethanol; chloroform; at -78 ℃; for 0.5h;

DOI:10.1016/S0040-4039(00)91968-3

Reference yield: 92.0%

2-Benzyl-3-(2-bromo-benzylsulfanyl)-5-phenyl-isoxazol-2-ium; bromide → (2-bromophenyl)methanethiol (143888-85-1) + 1,2-bis(2-bromobenzyl)disulfide (63911-80-8) + 2-Benzyl-5-phenyl-2,3-dihydro-isoxazole

Guidance literature:

With sodium tetrahydroborate; In ethanol; chloroform; at -78 ℃; for 0.5h;

DOI:10.1016/S0040-4039(00)91968-3

upstream raw materials:

thiourea

1-bromomethyl-4-bromobenzene

1-Bromo-2-bromomethyl-benzene

2-(2-Bromo-benzyl)-isothiourea; hydrobromide

Downstream raw materials:

1-(2-Mercaptomethyl-phenyl)-cyclohexanol

4-Hydroxy-4-(2-mercaptomethyl-phenyl)-piperidine-1-carboxylic acid tert-butyl ester