3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxylic acid

• ChemBase ID: 93035
• Molecular Formular: C11H7ClFNO3
• Molecular Mass: 255.6295832
• Monoisotopic Mass: 255.00984899
• SMILES: n1c(c2c(cccc2Cl)F)c(c(o1)C)C(=O)O
• Canonical SMILES: Fc1cccc(c1c1noc(c1C(=O)O)C)Cl
• InChI: InChI=1S/C11H7ClFNO3/c1-5-8(11(15)16)10(14-17-5)9-6(12)3-2-4-7(9)13/h2-4H,1H3,(H,15,16)
• InChIKey: REIPZLFZMOQHJT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxylic acid
• IUPAC Traditional name: 3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxylic acid
• Synonyms: 3-(2-Chloro-6-fluorophenyl)-5-methylisoxazole-4-carboxylic acid 97%; 3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxylic acid; 3-(2-chloro-6-fluorophenyl)-5-methylisoxazole-4-carboxylic acid; 3-(2-Chloro-6-fluorophenyl)-5-methylisoxazole-4-carboxylic acid; 3-(2-氯-6-氟苯基)-5-甲基异噁唑-4-甲酸

Database IDs

• CAS Number: 3919-74-2
• EC Number: 223-486-8
• MDL Number: MFCD00055659
• Beilstein Number: 806523
• PubChem SID: 162079733
• PubChem CID: 77520

CALCULATED PROPERTIES

• Acid pKa: 3.9176586
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3860716
• LogD (pH = 7.4): -0.22962452
• Log P: 2.9747577
• Molar Refractivity: 59.6913 cm^3
• Polarizability: 23.045073 Å^3
• Polar Surface Area: 63.33 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 201 - 203°C; 201-203°C; 202-204°C
• Hydrophobicity(logP): 2.145

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 95%; 97%; 98%; 99%