2-Bromobenzenethiol

Base Information

• Chemical Name: 2-Bromobenzenethiol
• CAS No.: 6320-02-1
• Molecular Formula: C6H5BrS
• Molecular Weight: 189.076
• Hs Code.: 29309070
• European Community (EC) Number: 228-665-4
• NSC Number: 32016
• UNII: CD6P4XJ7FQ
• DSSTox Substance ID: DTXSID3064229
• Nikkaji Number: J92.443A
• Wikidata: Q72513088
• ChEMBL ID: CHEMBL119957
• Mol file: 6320-02-1.mol

Synonyms:2-Bromothiophenol;2-Bromobenzenethiol;6320-02-1;o-Bromothiophenol;Benzenethiol, 2-bromo-;o-Bromobenzenethiol;2-bromo thiophenol;2-Bromo-benzenethiol;2-bromobenzene-1-thiol;Benzenethiol, o-bromo-;CD6P4XJ7FQ;NSC-32016;2-bromo-thiophenol;NSC32016;2-bromo-;2-bromobenzene thiol;MFCD00004827;UNII-CD6P4XJ7FQ;2-BROMOPHENYLTHIOL;2-Bromothiophenol, 97%;SCHEMBL48430;CHEMBL119957;DTXSID3064229;YUQUNWNSQDULTI-UHFFFAOYSA-;BCP09623;EINECS 228-665-4;NSC 32016;AKOS009038916;AT20833;PS-4216;B2347;CS-0022377;EN300-15039;W-104928

Chemical Property of 2-Bromobenzenethiol

Chemical Property:

• Appearance/Colour: clear yellow liquid
• Vapor Pressure: 0.0568mmHg at 25°C
• Melting Point: 220-222 °C(Solv: isopropanol (67-63-0))
• Refractive Index: n20/D 1.635(lit.)
• Boiling Point: 241.1 °C at 760 mmHg
• PKA: 5.90±0.43(Predicted)
• Flash Point: 95.5 °C
• PSA: 38.80000
• Density: 1.599 g/cm³
• LogP: 2.73780
• Storage Temp.: −20°C
• Sensitive.: Stench
• XLogP3: 2.8
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 0
• Exact Mass: 187.92953
• Heavy Atom Count: 8
• Complexity: 74.9

Purity/Quality:

99% ^*data from raw suppliers

2-Bromo-benzenethiol ^*data from reagent suppliers

Safty Information:

• Hazard Codes: Xi
• Statements: 36/37/38
• Safety Statements: 26-36-7/9

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

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

Technology Process of 2-Bromobenzenethiol

There total 10 articles about 2-Bromobenzenethiol 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: 92.0%

thiophenol (108-98-5) → o-bromothiophenol (6320-02-1)

Guidance literature:

With sodium peroxide; hydrogen bromide; In acetic acid; at 20 - 25 ℃; for 1h;

Reference yield: 91.0%

1-Bromo-2-iodobenzene (583-55-1) → o-bromothiophenol (6320-02-1)

Guidance literature:

With copper(ll) sulfate pentahydrate; ethane-1,2-dithiol; potassium hydroxide; In water; dimethyl sulfoxide; at 90 ℃; for 20h; Inert atmosphere;

DOI:10.1002/adsc.201400941

Reference yield: 91.0%

→ o-bromothiophenol (6320-02-1)

Guidance literature:

With copper(ll) sulfate pentahydrate; ethane-1,2-dithiol; potassium hydroxide; In water; dimethyl sulfoxide; at 90 ℃; for 20h; Inert atmosphere;

upstream raw materials:

o-bromobenzenediazonium

potassium ethyl xanthogenate

(2-bromophenyl)ethylxanthate

2-bromoaniline

Downstream raw materials:

S-(2-bromophenyl) ethanethioate

5-(2-bromo-phenylsulfanyl)-4-nitro-isothiazole

(2-bromophenyl)(4-methoxy-2-nitrophenyl)sulfane

(2-bromobenzyl)(2-bromophenyl)sulfane

Refernces

• 1、 Liu, Yajun,Kim, Jihye,Seo, Heesun,Park, Sunghyouk,Chae, Junghyun. "Copper(II)-Catalyzed Single-Step Synthesis of Aryl Thiols from Aryl Halides and 1,2-Ethanedithiol". supporting information. p. 2205 - 2212. Retrieved 2015/07/27.
• 2、 Kabilan, S.,Pandiarajan, K.,Krishnasamy, K.,Sankar, P.. "Oxidative Cleavage of S-Arylmercaptoacetic Acids by Sodium Perborate: Kinetic and Correlation Study". . p. 443 - 452. Retrieved 2007/10/02.