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

Base Information

• Chemical Name: 3-(2-Chloro-6-fluorophenyl)-5-methylisoxazole-4-carboxamide
• CAS No.: 4415-11-6
• Molecular Formula: C11H8 Cl F N2 O2
• Molecular Weight: 254.64
• Hs Code.: 2934999090
• European Community (EC) Number: 671-987-9
• DSSTox Substance ID: DTXSID50371459
• Wikidata: Q82158797
• Mol file: 4415-11-6.mol

Synonyms:4415-11-6;3-(2-Chloro-6-fluorophenyl)-5-methylisoxazole-4-carboxamide;3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxamide;Maybridge1_006010;SCHEMBL7184918;HMS558J04;DTXSID50371459;MFCD00173954;AKOS015992340;SDCCGMLS-0066197.P001;FT-0635280;2C-097;3-(2-Chloro-6-fluorophenyl)-5-methylisoxazole-4carboxamide;3-(2-chloro-6-fluorophenyl)-5-methylisoxazole-4-carboxamide, AldrichCPR

Chemical Property of 3-(2-Chloro-6-fluorophenyl)-5-methylisoxazole-4-carboxamide

Chemical Property:

• Vapor Pressure: 5.04mmHg at 25°C
• Melting Point: 127-129°C
• Refractive Index: 1.321
• Boiling Point: 361.6°Cat760mmHg
• Flash Point: 172.5°C
• PSA: 69.12000
• Density: 1.4g/cm³
• LogP: 3.24170
• XLogP3: 2
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 254.0258334
• Heavy Atom Count: 17
• Complexity: 305

Purity/Quality:

99%, ^*data from raw suppliers

3-(2-CHLORO-6-FLUOROPHENYL)-5-METHYLISOXAZOLE-4-ISOXAZOLECARBOXAMIDE 95.00% ^*data from reagent suppliers

Safty Information:

• Hazard Codes: Xi
• Statements: 36
• Safety Statements: 26

MSDS Files:

SDS file from LookChem

Useful:

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

Technology Process of 3-(2-Chloro-6-fluorophenyl)-5-methylisoxazole-4-carboxamide

There total 4 articles about 3-(2-Chloro-6-fluorophenyl)-5-methylisoxazole-4-carboxamide 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-carbonyl chloride (69399-79-7) → 3-(2-chloro-6-fluorophenyl)-5-methylisoxazole-4-carboxamide (4415-11-6)

Guidance literature:

With ammonium hydroxide; sodium carbonate; In diethyl ether; water; at 0 - 25 ℃; for 3.16667h;

Reference yield:

3-(2-chloro-6-flourophenyl)-5-methyl-isoxazole-4-carboxylic acid (3919-74-2) → 3-(2-chloro-6-fluorophenyl)-5-methylisoxazole-4-carboxamide (4415-11-6)

Guidance literature:

Multistep reaction; (i) SOCl₂, (ii) NH₃, acetone;

DOI:10.1039/jr9650005976

Reference yield:

2-chloro-6-fluorobenzaldehyde (387-45-1) → 3-(2-chloro-6-fluorophenyl)-5-methylisoxazole-4-carboxamide (4415-11-6)

Guidance literature:

Multi-step reaction with 3 steps

1: (i) NH₂OH, (ii) Cl₂, CHCl₃, (iii) /BRN= 506727/, MeOH

2: aq. KOH / ethanol

3: (i) SOCl₂, (ii) NH₃, acetone

With potassium hydroxide; In ethanol;

DOI:10.1039/jr9650005976

upstream raw materials:

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

2-chloro-6-fluorobenzaldehyde

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

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

Downstream raw materials:

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

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