2-Bromo-4-methylbenzenethiol

Base Information

• Chemical Name: 2-Bromo-4-methylbenzenethiol
• CAS No.: 14395-53-0
• Molecular Formula: C7H7 Br S
• Molecular Weight: 203.103
• Hs Code.: 2930909090
• European Community (EC) Number: 894-656-2
• DSSTox Substance ID: DTXSID20567882
• Nikkaji Number: J2.490.631K
• Wikidata: Q82453923
• Mol file: 14395-53-0.mol

Synonyms:14395-53-0;2-Bromo-4-methyl-benzothiol;2-Bromo-4-methylbenzenethiol;2-bromo-4-methyl-benzenethiol;2-BROMO-4-METHYLBENZENE-1-THIOL;SCHEMBL1356021;DTXSID20567882;MFCD03840849;AKOS015960972;AB16734;AS-6268;AC-12645;CS-0280338;EN300-673742;G25350;J-007885

Chemical Property of 2-Bromo-4-methylbenzenethiol

Chemical Property:

• Vapor Pressure: 0.031mmHg at 25°C
• Refractive Index: 1.615
• Boiling Point: 252.2°Cat760mmHg
• Flash Point: 106.3°C
• PSA: 38.80000
• Density: 1.509g/cm³
• LogP: 3.04620
• XLogP3: 3.1
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 0
• Exact Mass: 201.94518
• Heavy Atom Count: 9
• Complexity: 94.9

Purity/Quality:

98%Min ^*data from raw suppliers

2-Bromo-4-methyl-benzenethiol ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=CC(=C(C=C1)S)Br

Technology Process of 2-Bromo-4-methylbenzenethiol

There total 5 articles about 2-Bromo-4-methylbenzenethiol 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:

2-[(4-methylphenyl)thio]acetic acid (3996-29-0) → 2-bromo-4-methylbenzenethiol (14395-53-0)

Guidance literature:

Multi-step reaction with 2 steps

1: Br₂ / acetic acid

2: aq. H₂O₂, aq. H₂SO₄

With sulfuric acid; dihydrogen peroxide; bromine; In acetic acid;

DOI:10.1021/jo01059a081

Reference yield:

2-bromo-p-toluidine (583-68-6) → 2-bromo-4-methylbenzenethiol (14395-53-0)

Guidance literature:

With hydrogenchloride; sodium nitrite; Eintragen des Reaktionsgemisches in wss. Natriumpolysulfid und Erhitzen des danach erhaltenen Reaktionsprodukts mit wss. NaOH;

Reference yield:

dithiocarbonic acid S-(2-bromo-4-methyl-phenyl) ester O-ethyl ester → 2-bromo-4-methylbenzenethiol (14395-53-0)

Guidance literature:

With potassium hydroxide; In ethanol; for 12h; Heating;

DOI:10.3987/com-04-10169

upstream raw materials:

2-bromo-p-toluidine

(2-bromo-4-methyl-phenylsulfanyl)-acetic acid

2-[(4-methylphenyl)thio]acetic acid

Downstream raw materials:

2-(2-bromo-4-methylphenylsulfanyl)ethylamine

4-(2-bromo-4-methylphenylsulfanyl)butylamine

3-(2-bromo-4-methylphenylsulfanyl)propylamine

Refernces