3-(4-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxylic acid

• ChemBase ID: 17070
• Molecular Formular: C11H8ClNO3
• Molecular Mass: 237.63912
• Monoisotopic Mass: 237.0192708
• SMILES: c1(c(c(on1)C)C(=O)O)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)c1noc(c1C(=O)O)C
• InChI: InChI=1S/C11H8ClNO3/c1-6-9(11(14)15)10(13-16-6)7-2-4-8(12)5-3-7/h2-5H,1H3,(H,14,15)
• InChIKey: YFZLFMSGZBNUPJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxylic acid
• IUPAC Traditional name: 3-(4-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxylic acid
• Synonyms: 3-(4-Chloro-phenyl)-5-methyl-isoxazole-4-carboxylic acid

Database IDs

• CAS Number: 91182-87-5
• MDL Number: MFCD02082272
• PubChem SID: 160980377
• PubChem CID: 1488093

CALCULATED PROPERTIES

• Acid pKa: 3.9217796
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2471744
• LogD (pH = 7.4): -0.37023905
• Log P: 2.8320558
• Molar Refractivity: 59.4749 cm^3
• Polarizability: 23.262312 Å^3
• Polar Surface Area: 63.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false