3-fluoro-N-phenylbenzenecarbothioamide

Base Information

• Chemical Name: 3-fluoro-N-phenylbenzenecarbothioamide
• CAS No.: 1629-18-1
• Molecular Formula: C13H10 F N S
• Molecular Weight: 231.294
• NSC Number: 51895
• DSSTox Substance ID: DTXSID30398124
• Nikkaji Number: J879.327A
• Mol file: 1629-18-1.mol

Synonyms:1629-18-1;3-fluoro-N-phenylbenzenecarbothioamide;NSC51895;3-fluorothiobenzanilide;DTXSID30398124;N-(Phenyl)-3-fluorobenzothioamide;NSC-51895

Chemical Property of 3-fluoro-N-phenylbenzenecarbothioamide

Chemical Property:

• Vapor Pressure: 0.000125mmHg at 25°C
• Boiling Point: 334.8°Cat760mmHg
• Flash Point: 156.3°C
• Density: 1.282g/cm³
• XLogP3: 3.1
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 231.05179866
• Heavy Atom Count: 16
• Complexity: 238

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC=C(C=C1)NC(=S)C2=CC(=CC=C2)F

Technology Process of 3-fluoro-N-phenylbenzenecarbothioamide

There total 5 articles about 3-fluoro-N-phenylbenzenecarbothioamide 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%

C7H6FO3S2(1-)*Na(1+) + aniline (62-53-3) → 3-fluoro-N-phenylbenzothioamide (1629-18-1)

Guidance literature:

With 1H-imidazole; sodium carbonate; dimethyl sulfoxide; at 135 ℃; for 48h; Inert atmosphere; Schlenk technique;

DOI:10.1039/c9ob00336c

Reference yield:

3-fluoro-N-phenylbenzamide (1629-09-0) → 3-fluoro-N-phenylbenzothioamide (1629-18-1)

Guidance literature:

With Lawessons reagent; In toluene; for 2h; Reflux; Inert atmosphere;

DOI:10.1021/acs.orglett.8b03679

Reference yield:

aniline (62-53-3) → 3-fluoro-N-phenylbenzothioamide (1629-18-1)

Guidance literature:

Multi-step reaction with 2 steps

1: triethylamine / dichloromethane / 3 h / 20 °C

2: Lawessons reagent / toluene / 2 h / Reflux; Inert atmosphere

With Lawessons reagent; triethylamine; In dichloromethane; toluene;

DOI:10.1021/acs.orglett.8b03679

upstream raw materials:

3-fluoro-N-phenylbenzamide

aniline

3-fluorobenzoyl chloride

Downstream raw materials:

2-(3-fluorophenyl)benzo[d]thiazole

Refernces

• 1、 Xu, Ze-Ming,Li, Hong-Xi,Young, David James,Zhu, Da-Liang,Li, Hai-Yan,Lang, Jian-Ping. "Exogenous Photosensitizer-, Metal-, and Base-Free Visible-Light-Promoted C-H Thiolation via Reverse Hydrogen Atom Transfer". supporting information. p. 237 - 241. Retrieved 2019/01/10.