o-Mercapto-N,N-dimethylbenzamide

Base Information

• Chemical Name: o-Mercapto-N,N-dimethylbenzamide
• CAS No.: 20877-02-5
• Molecular Formula: C9H11NOS
• Molecular Weight: 181.258
• Hs Code.: 2930909090
• European Community (EC) Number: 244-094-3
• UNII: J7U7CWS7NL
• DSSTox Substance ID: DTXSID70174989
• Nikkaji Number: J225.353D
• Wikidata: Q83045190
• Mol file: 20877-02-5.mol

Synonyms:20877-02-5;n,n-dimethyl-2-sulfanylbenzamide;o-Mercapto-N,N-dimethylbenzamide;2-mercapto-n,n-dimethylbenzamide;Benzamide, 2-mercapto-N,N-dimethyl-;2-Mercapto-N,N-dimethyl-benzamide;EINECS 244-094-3;J7U7CWS7NL;N,N-dimethyl-2-thiobenzamide;SCHEMBL234114;DTXSID70174989;N,N-Dimethyl-2-mercaptobenzamide;AC9832;MFCD17015441;AKOS026737225;SY253093;A849728

Chemical Property of o-Mercapto-N,N-dimethylbenzamide

Chemical Property:

• Vapor Pressure: 0.000242mmHg at 25°C
• Boiling Point: 324.7°Cat760mmHg
• PKA: 6.05±0.43(Predicted)
• Flash Point: 150.1°C
• PSA: 59.11000
• Density: 1.152g/cm³
• LogP: 1.67710
• XLogP3: 0.4
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 181.05613515
• Heavy Atom Count: 12
• Complexity: 170

Purity/Quality:

97% ^*data from raw suppliers

o-Mercapto-N,N-dimethylbenzamide ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CN(C)C(=O)C1=CC=CC=C1S

Technology Process of o-Mercapto-N,N-dimethylbenzamide

There total 5 articles about o-Mercapto-N,N-dimethylbenzamide 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: 89.0%

2-(dimethylcarbamoyl-phenyldisulfanyl)-M,N-dimethylbenzamide (1240-22-8) → 2-thio-N,N-dimethylbenzamide (20877-02-5)

Guidance literature:

With water; tris-(2-carboxyethyl)-phosphine hydrochloride; In methanol; at 20 ℃;

Reference yield:

2,2'-dithiobenzoic acid (119-80-2) → 2-thio-N,N-dimethylbenzamide (20877-02-5)

Guidance literature:

Multi-step reaction with 3 steps

1: (COCl)2

3: NaBH₄

With sodium tetrahydroborate; oxalyl dichloride;

DOI:10.1021/jm970166j

Reference yield:

2,2'-dithiodibenzoic acid dichloride (19602-82-5) → 2-thio-N,N-dimethylbenzamide (20877-02-5)

Guidance literature:

Multi-step reaction with 2 steps

2: NaBH₄

With sodium tetrahydroborate;

DOI:10.1021/jm970166j

upstream raw materials:

Thiosalicylic acid

N,N-dimethyl-formamide

2-(dimethylcarbamoyl-phenyldisulfanyl)-M,N-dimethylbenzamide

2,2'-dithiodibenzoic acid dichloride

Downstream raw materials:

5-bromo-2-(2-dimethylcarbamoyl-phenylsulfanyl)-benzoic acid

N,N-dimethyl-2-[(4-bromo-2-nitrophenyl)thio]benzamide

N,N-dimethyl-2-(4'-methyl-2'-nitrophenylthio)benzamide

N,N-dimethyl-2-(4'-ethenyl-2'-nitrophenylthio)benzamide