3-(2-Chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carbothioamide

Base Information

• Chemical Name: 3-(2-Chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carbothioamide
• CAS No.: 175204-42-9
• Molecular Formula: C₁₁H₈ClFN₂OS
• Molecular Weight: 270.715
• Hs Code.: 2934999090
• European Community (EC) Number: 671-986-3
• DSSTox Substance ID: DTXSID90381719
• Wikidata: Q82172728
• ChEMBL ID: CHEMBL1521311
• Mol file: 175204-42-9.mol

Synonyms:175204-42-9;3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carbothioamide;3-(2-Chloro-6-fluorophenyl)-5-methylisoxazole-4-thiocarboxamide;3-(2-chloro-6-fluorophenyl)-5-methylisoxazole-4-carbothioamide;3-(2-chloro-6-fluorophenyl)-5-methyl-4-isoxazolecarbothioamide;4-Isoxazolecarbothioamide, 3-(2-chloro-6-fluorophenyl)-5-methyl-;Maybridge1_005836;Oprea1_549606;MLS000695064;CHEMBL1521311;SCHEMBL20797051;HMS558B06;DTXSID90381719;BLDCXVWPXBITNH-UHFFFAOYSA-N;HMS2657O09;CCG-1658;MFCD00052560;AKOS005088274;SMR000334696;FT-0613540;3K-060;A811916;J-011080;3-(2-chloranyl-6-fluoranyl-phenyl)-5-methyl-1,2-oxazole-4-carbothioamide;3-(2-Chloro-6-Fluorophenyl)-5-Methylsoxazole-4-Thiocarboxamide [175204-42-9]

Chemical Property of 3-(2-Chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carbothioamide

Chemical Property:

• Vapor Pressure: 0.019mmHg at 25°C
• Melting Point: 176oC
• Boiling Point: 252.8°C at 760 mmHg
• PKA: 11.58±0.29(Predicted)
• Flash Point: 106.7°C
• PSA: 84.14000
• Density: 1.368g/cm³
• LogP: 3.77700
• XLogP3: 2.6
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 270.0029899
• Heavy Atom Count: 17
• Complexity: 307

Purity/Quality:

99%min ^*data from raw suppliers

3-(2-Chloro-6-fluorophenyl)-5-methylisoxazole-4-carbothioamide 97% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=C(C(=NO1)C2=C(C=CC=C2Cl)F)C(=S)N

Technology Process of 3-(2-Chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carbothioamide

There total 5 articles about 3-(2-Chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carbothioamide 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:

3-(2-chloro-6-fluorophenyl)-5-methylisoxazole-4-carboxamide (4415-11-6) → 3-(2-chloro-6-fluorophenyl)-5-methylisoxazole-4-carbothioamide (175204-42-9)

Guidance literature:

With Lawessons reagent; In 1,4-dioxane; for 4h; Reflux;

Reference yield:

ethyl 3-(2-chloro-6-fluorophenyl)-5-methylisoxazole-4-carboxylate (83817-51-0) → 3-(2-chloro-6-fluorophenyl)-5-methylisoxazole-4-carbothioamide (175204-42-9)

Guidance literature:

Multi-step reaction with 4 steps

1: sodium hydroxide; water / ethanol / 24 h / 60 °C

2: oxalyl dichloride; N,N-dimethyl-formamide / dichloromethane / 1 h / Reflux

3: sodium carbonate; ammonium hydroxide / water; diethyl ether / 3.17 h / 0 - 25 °C

4: Lawessons reagent / 1,4-dioxane / 4 h / Reflux

With Lawessons reagent; ammonium hydroxide; oxalyl dichloride; water; sodium carbonate; N,N-dimethyl-formamide; sodium hydroxide; In 1,4-dioxane; diethyl ether; ethanol; dichloromethane; water;

Reference yield:

3-(2-chloro-6-flourophenyl)-5-methyl-isoxazole-4-carboxylic acid (3919-74-2) → 3-(2-chloro-6-fluorophenyl)-5-methylisoxazole-4-carbothioamide (175204-42-9)

Guidance literature:

Multi-step reaction with 3 steps

1: oxalyl dichloride; N,N-dimethyl-formamide / dichloromethane / 1 h / Reflux

2: sodium carbonate; ammonium hydroxide / water; diethyl ether / 3.17 h / 0 - 25 °C

3: Lawessons reagent / 1,4-dioxane / 4 h / Reflux

With Lawessons reagent; ammonium hydroxide; oxalyl dichloride; sodium carbonate; N,N-dimethyl-formamide; In 1,4-dioxane; diethyl ether; dichloromethane; water;

upstream raw materials:

ethyl 3-(2-chloro-6-fluorophenyl)-5-methylisoxazole-4-carboxylate

3-(2-chloro-6-flourophenyl)-5-methyl-isoxazole-4-carboxylic acid

3-(2-chloro-6-fluorophenyl)-5-methylisoxazole-4-carboxamide

3-(2-chloro-6-fluorophenyl)-5-methylisoxazole-4-carbonyl chloride

Refernces