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

Base Information

• Chemical Name: 3-(2-Chloro-6-fluorophenyl)-5-methylisoxazole-4-carbonyl chloride
• CAS No.: 69399-79-7
• Molecular Formula: C₁₁H₆Cl₂FNO₂
• Molecular Weight: 274.079
• Hs Code.: 2934999090
• European Community (EC) Number: 273-987-0
• UNII: 93Q1R37JBY
• DSSTox Substance ID: DTXSID40219518
• Nikkaji Number: J308.940A
• Wikidata: Q72451255
• Mol file: 69399-79-7.mol

Synonyms:69399-79-7;3-(2-Chloro-6-fluorophenyl)-5-methylisoxazole-4-carbonyl chloride;Fcimic chloride;Fcmic chloride;3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carbonyl chloride;C11H6Cl2FNO2;93Q1R37JBY;3-(2-Chloro-6-fluoro-phenyl)-5-methyl-isoxazole-4-carbonyl chloride;EINECS 273-987-0;3-(2-CHLORO-6-FLUOROPHENYL)-5-METHYL ISOXAZOLE-4-CARBONYL CHLORIDE;3-(2-chloro-6-fluorophenyl)-5-methyl-4-isoxazolecarbonyl chloride;UNII-93Q1R37JBY;SCHEMBL1065677;DTXSID40219518;C11-H6-Cl2-F-N-O2;BCP19466;3-(6-chloro-2-fluorophenyl)-5-methylisoxazole-4-carbonyl chloride;MFCD00055650;AKOS000121250;NCGC00253745-01;AC-10858;AS-40172;BP-10349;FT-0613537;A836477;SR-01000944787;SR-01000944787-1;W-104628;3-(2-chloro-6-fluorophenyl)-5-methylisoxaz-4-oyl chloride;3-(2-Chloro-6-fluorophenyl)5-methylisoxaz-4-oyl chloride;3-(2-chloro-6-fluorophenyl)-5-methyl-4-chlorocarbonylisoxazole;3-(2-Chloro-6-fluorophenyl)-5-methylisoxazol-4-oyl chloride;3-(2-chloro-6-fluoro-phenyl)-5-methylisoxazole-4-carbonyl chloride;3-(2-chloro-6-fluorophenyl)-5-methylisoxazole4-carbonyl chloride;3-(6-chloro-2-fluorophenyl)-5-methylisoxazole4-carbonyl chloride;3-(2-Chloro-6-fluorophenyl)-5-methyl-4-isoxazolecarboxylic acid chloride;4-Isoxazolecarbonyl chloride, 3-(2-chloro-6-fluorophenyl)-5-methyl-;3-(2-chloranyl-6-fluoranyl-phenyl)-5-methyl-1,2-oxazole-4-carbonyl chloride

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

Chemical Property:

• Appearance/Colour: white to yellow crystal powder
• Vapor Pressure: 0.002Pa at 25℃
• Melting Point: 48 °C
• Boiling Point: 368.3 °C at 760 mmHg
• PKA: -6.74±0.50(Predicted)
• Flash Point: 176.5 °C
• PSA: 43.10000
• Density: 1.445 g/cm³
• LogP: 3.82150
• Storage Temp.: 2-8°C
• Sensitive.: Moisture Sensitive
• Water Solubility.: 68.42mg/L at 25℃
• XLogP3: 3.7
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 272.9759620
• Heavy Atom Count: 17
• Complexity: 305

Purity/Quality:

99% ^*data from raw suppliers

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

Safty Information:

• Pictogram(s): C
• Hazard Codes: C
• Statements: 34
• Safety Statements: 26-36/37/39-45-26/36/37/39/45-20

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=C(C(=NO1)C2=C(C=CC=C2Cl)F)C(=O)Cl
• Uses: 3-(2-Chloro-6-fluorophenyl)-5-methylisoxazole-4-carbonyl chloride is used for preparing isoxazolyl penicillin derivatives.

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

There total 1 articles about 3-(2-Chloro-6-fluorophenyl)-5-methylisoxazole-4-carbonyl chloride 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:

ethyl 3-(2-chloro-6-fluorophenyl)-5-methylisoxazole-4-carboxylate (83817-51-0) → 3-(2-chloro-6-fluorophenyl)-5-methylisoxazole-4-carbonyl chloride (69399-79-7)

Guidance literature:

Multi-step reaction with 2 steps

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

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

With oxalyl dichloride; water; N,N-dimethyl-formamide; sodium hydroxide; In ethanol; dichloromethane;

Reference yield:

C18H19N2O2Pol + 3-(2-chloro-6-fluorophenyl)-5-methylisoxazole-4-carbonyl chloride (69399-79-7) → C29H24ClFN3O4Pol

Guidance literature:

With pyridine; In dichloromethane; for 0.5h; Inert atmosphere; solid phase reaction;

DOI:10.1039/c2cc31662e

upstream raw materials:

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

Refernces