4-bromo-N,N-dimethylbenzothioamide

Base Information

• Chemical Name: 4-bromo-N,N-dimethylbenzothioamide
• CAS No.: 88023-76-1
• Molecular Formula: C9H10BrNS
• Molecular Weight: 244.155
• DSSTox Substance ID: DTXSID00464784
• Nikkaji Number: J2.052.845A
• Wikidata: Q82290273
• Mol file: 88023-76-1.mol

Synonyms:4-bromo-N,N-dimethylbenzothioamide;88023-76-1;Benzenecarbothioamide, 4-bromo-N,N-dimethyl-;4-bromo-N,N-dimethylbenzene-1-carbothioamide;4-BROMO-N,N-DIMETHYLBENZENECARBOTHIOAMIDE;SCHEMBL6703588;DTXSID00464784;AC8349;MFCD00475740;AKOS000349119;SY262031;CS-0457758

Chemical Property of 4-bromo-N,N-dimethylbenzothioamide

Chemical Property:

• Melting Point: 120-121 °C
• Boiling Point: 277.9±42.0 °C(Predicted)
• PSA: 35.33000
• Density: 1.446±0.06 g/cm3(Predicted)
• LogP: 2.68620
• XLogP3: 2.7
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 1
• Exact Mass: 242.97173
• Heavy Atom Count: 12
• Complexity: 162

Purity/Quality:

98.5% ^*data from raw suppliers

Benzenecarbothioamide,4-bromo-N,N-dimethyl- ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

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

Technology Process of 4-bromo-N,N-dimethylbenzothioamide

There total 7 articles about 4-bromo-N,N-dimethylbenzothioamide 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%

4-bromo-benzaldehyde (1122-91-4) + N,N-dimethyl-formamide (68-12-2,33513-42-7) → 4-bromo-N,N-dimethylbenzothioamide (88023-76-1)

Guidance literature:

With sodiumsulfide nonahydrate; dibenzoyl peroxide; In water; at 100 ℃; for 12h; Schlenk technique;

DOI:10.1021/acs.orglett.5b03541

Reference yield: 90.0%

4-bromo-benzaldehyde (1122-91-4) + dimethyl amine (124-40-3) → 4-bromo-N,N-dimethylbenzothioamide (88023-76-1)

Guidance literature:

With sulfur; In tetrahydrofuran; water; at 20 ℃; Green chemistry;

DOI:10.1021/acs.joc.1c02307

Reference yield: 86.0%

N,N-dimethylammonium chloride (506-59-2) + 4-bromo-benzaldehyde (1122-91-4) → 4-bromo-N,N-dimethylbenzothioamide (88023-76-1)

Guidance literature:

With sulfur; sodium acetate; In N,N-dimethyl-formamide; at 100 ℃; for 3h;

DOI:10.1055/s-1983-30490

upstream raw materials:

N,N-dimethylammonium chloride

4-bromo-benzaldehyde

Thiram

hydrazone of p-bromobenzaldehyde