3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carbonyl chloride

• ChemBase ID: 94497
• Molecular Formular: C11H6Cl2FNO2
• Molecular Mass: 274.0752432
• Monoisotopic Mass: 272.97596202
• SMILES: n1c(c2c(cccc2Cl)F)c(c(o1)C)C(=O)Cl
• Canonical SMILES: Fc1cccc(c1c1noc(c1C(=O)Cl)C)Cl
• InChI: InChI=1S/C11H6Cl2FNO2/c1-5-8(11(13)16)10(15-17-5)9-6(12)3-2-4-7(9)14/h2-4H,1H3
• InChIKey: XJCUKCOLGJDGGN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carbonyl chloride
• IUPAC Traditional name: 3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carbonyl chloride
• Synonyms: 3-(2-Chloro-6-fluorophenyl)-5-methylisoxazol-4-oyl Chloride; 3-(6-Fluoro-2-chlorophenyl)-5-methylisoxazol-4-carbonyl Chloride; 3-(2-Chloro-6-fluorophenyl)-5-methylisoxazole-4-carbonyl Chloride; 3-(2-Chloro-6-fluorophenyl)-5-methylisoxazole-4-carbonyl chloride 97%; 3-(2-Chloro-6-fluorophenyl)-5-methylisoxazole-4-carbonyl chloride; 3-(2-氯-6-氟苯基)-5-甲基异唑-4-羰基氯

Database IDs

• CAS Number: 69399-79-7
• EC Number: 273-987-0
• MDL Number: MFCD00055650
• Beilstein Number: 6867336
• PubChem SID: 162081151
• PubChem CID: 2736581

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.5080872
• LogD (pH = 7.4): 3.5080874
• Log P: 3.5080874
• Molar Refractivity: 63.5498 cm^3
• Polarizability: 24.472082 Å^3
• Polar Surface Area: 43.1 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 49-52°C; 50-52°C

Safety Information

• Storage Warning: Corrosive; Moisture Sensitive
• European Hazard Symbols: Corrosive (C)
• UN Number: UN3261
• Hazard Class: 8
• Packing Group: II
• Risk Statements: 34
• Safety Statements: 20-26-36/37/39-45
• TSCA Listed: 否
• GHS Pictograms: GHS05
• GHS Hazard statements: H314-H318
• GHS Precautionary statements: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A

Product Information

• Purity: 97%

DETAILS

Toronto Research Chemicals - C366420

Used for preparing isoxazolyl penicillin derivatives.