2-Methylbenzenecarbothioamide

Base Information

• Chemical Name: 2-Methylbenzenecarbothioamide
• CAS No.: 53515-19-8
• Molecular Formula: C8H9NS
• Molecular Weight: 151.232
• Hs Code.: 2930909899
• European Community (EC) Number: 674-606-4
• DSSTox Substance ID: DTXSID00355709
• Nikkaji Number: J2.595.577C
• Mol file: 53515-19-8.mol

Synonyms:53515-19-8;2-Methylbenzenecarbothioamide;2-methylbenzothioamide;2-Methylthiobenzamide;2-Methyl-thiobenzamide;2-methylbenzene-1-carbothioamide;MFCD03945350;thiuram toluene;methyl-thiobenzamide;2-METHYLBENZTHIOAMIDE;2-Methylbenzenecarbothioamide #;SCHEMBL1379361;?2-METHYL-THIOBENZAMIDE;SCHEMBL18697895;DTXSID00355709;STK399876;AKOS000200490;AB16881;CS-W018110;FS-1643;FT-0704501;EN300-11449;A829645;AB-131/41020567;Z57046956;F1967-1440

Chemical Property of 2-Methylbenzenecarbothioamide

Chemical Property:

• Appearance/Colour: Powder
• Vapor Pressure: 0.00887mmHg at 25°C
• Melting Point: 142 °C
• Refractive Index: 1.633
• Boiling Point: 266 °C at 760 mmHg
• Flash Point: 114.7 °C
• PSA: 58.11000
• Density: 1.143 g/cm₃
• LogP: 2.32950
• XLogP3: 1.4
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 1
• Exact Mass: 151.04557046
• Heavy Atom Count: 10
• Complexity: 133

Purity/Quality:

98%min ^*data from raw suppliers

2-Methylbenzenecarbothioamide ^*data from reagent suppliers

Safty Information:

• Statements: 36/37/38
• Safety Statements: 26-36/37/39

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=CC=CC=C1C(=S)N

Technology Process of 2-Methylbenzenecarbothioamide

There total 5 articles about 2-Methylbenzenecarbothioamide 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%

2-Methylbenzonitrile (529-19-1) → 2-methylthiobenzamide (53515-19-8)

Guidance literature:

2-Methylbenzonitrile; With calcium hydride; tiolacetic acid; at 80 ℃; for 1.25h;

With water; In ethyl acetate; at 20 ℃;

DOI:10.1055/s-0029-1217711

Reference yield: 68.0%

o-Methylbenzamid (527-85-5) → 2-methylthiobenzamide (53515-19-8)

Guidance literature:

With P₂S₅/alumina; In tetrahydrofuran; at 60 ℃; for 0.333333h; Microwave irradiation;

DOI:10.1002/chem.201301011

Reference yield:

ortho-methylbenzoic acid (118-90-1) → 2-methylthiobenzamide (53515-19-8)

Guidance literature:

Multi-step reaction with 3 steps

1: thionyl chloride / chloroform / 8 h / Reflux

2: ammonium hydroxide / tetrahydrofuran / 2 h / 20 °C

3: Lawessons reagent / tetrahydrofuran / Reflux

With Lawessons reagent; ammonium hydroxide; thionyl chloride; In tetrahydrofuran; chloroform;

DOI:10.1016/j.bmcl.2012.12.065

upstream raw materials:

2-Methylbenzonitrile

o-Methylbenzamid

ethanol

ortho-methylbenzoic acid

Downstream raw materials:

(4-thiophen-2-yl-2-o-tolyl-thiazol-5-yl)-acetic acid

C₉H₇NOS₂

2-o-tolylthiazole-4-carboxylic acid ethyl ester

ethyl 4-(o-tolyl)thiazole-2-carboxylate

Refernces

• 1、 Dang, Mingming,Liu, Minhua,Huang, Lu,Ou, Xiaoming,Long, Chuyun,Liu, Xingping,Ren, Yeguo,Zhang, Ping,Huang, Mingzhi,Liu, Aiping. "Design, synthesis, and bioactivities of novel pyridazinone derivatives containing 2-phenylthiazole or oxazole skeletons". . p. 4088 - 4098. Retrieved 2020/10/02.
• 2、 Yan, Zhongzhong,Liu, Aiping,Ou, Yingcan,Li, Jianming,Yi,Zhang, Ning,Liu, Minhua,Huang, Lu,Ren, Jianwei,Liu, Weidong,Hu, Aixi. "Design, synthesis and fungicidal activity evaluation of novel pyrimidinamine derivatives containing phenyl-thiazole/oxazole moiety". . p. 3218 - 3228. Retrieved 2019/06/05.