3-Chloro-4-fluorothiobenzamide

Base Information

• Chemical Name: 3-Chloro-4-fluorothiobenzamide
• CAS No.: 130560-97-3
• Molecular Formula: C7H5ClFNS
• Molecular Weight: 189.641
• Hs Code.: 2930909090
• European Community (EC) Number: 670-860-5
• DSSTox Substance ID: DTXSID20381464
• Nikkaji Number: J2.059.131E
• Mol file: 130560-97-3.mol

Synonyms:130560-97-3;3-Chloro-4-fluorothiobenzamide;3-Chloro-4-fluorobenzenecarbothioamide;3-Chloro-4-fluorobenzothioamide;3-chloro-4-fluorobenzene-1-carbothioamide;Benzenecarbothioamide, 3-chloro-4-fluoro-;Benzenecarbothioamide,3-chloro-4-fluoro-;SCHEMBL3374366;3-chloro-4-fluoro-thiobenzamide;DTXSID20381464;MFCD00042478;AKOS009156607;3-chloro-4-fluoro-benzenecarbothioamide;3-Chloro-4-fluorobenzenecarbothioamide #;AS-76039;CS-0306310;FT-0615401;EN300-371791;3-Chloro-4-fluorobenzenecarbothioamide, AldrichCPR;A806099

Chemical Property of 3-Chloro-4-fluorothiobenzamide

Chemical Property:

• Vapor Pressure: 0.00279mmHg at 25°C
• Melting Point: 129 °C
• Refractive Index: 1.635
• Boiling Point: 285.5 °C at 760 mmHg
• Flash Point: 126.5 °C
• PSA: 58.11000
• Density: 1.434g/cm³
• LogP: 2.81360
• XLogP3: 2.2
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 188.9815262
• Heavy Atom Count: 11
• Complexity: 165

Purity/Quality:

97% ^*data from raw suppliers

3-Chloro-4-fluorobenzene-1-carbothioamide ^*data from reagent suppliers

Safty Information:

• Pictogram(s): R20/22:Harmful by inhalation and if swallowed.
• Hazard Codes: Xn:Harmful
• Statements: 36/37/38
• Safety Statements: 26-36

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC(=C(C=C1C(=S)N)Cl)F
• Uses: 3-Chloro-4-fluorothiobenzamide is a useful building block for organic synthesis.

Technology Process of 3-Chloro-4-fluorothiobenzamide

There total 1 articles about 3-Chloro-4-fluorothiobenzamide 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: 76.0%

3-chloro-4-fluorobenzonitrile (117482-84-5) → 3-chloro-4-fluoro-thiobenzamide (130560-97-3)

Guidance literature:

With diammonium sulfide; triethylamine; In pyridine; at 50 ℃;

DOI:10.1016/j.tet.2004.04.075

Reference yield: 89.0%

3-chloro-4-fluoro-thiobenzamide (130560-97-3) → 3-chloro-4-fluorobenzonitrile (117482-84-5)

Guidance literature:

With methylene blue; 1,8-diazabicyclo[5.4.0]undec-7-ene; In acetonitrile; at 25 ℃; Sealed tube; Irradiation;

DOI:10.1039/d0cc01380c

Reference yield: 74.0%

2-bromo-1-[2-(4-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]-1-ethanone (54001-36-4) + 3-chloro-4-fluoro-thiobenzamide (130560-97-3) → 5-(2-(3-chloro-4-fluorophenyl)thiazol-4-yl)-2-(4-chlorophenyl)-4-methylthiazole

Guidance literature:

In ethanol; Reflux;

DOI:10.1016/j.ejmech.2015.03.016

upstream raw materials:

3-chloro-4-fluorobenzonitrile

Downstream raw materials:

3-chloro-4-fluorobenzonitrile