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

• ChemBase ID: 16882
• Molecular Formular: C10H6ClNO3
• Molecular Mass: 223.61254
• Monoisotopic Mass: 223.00362074
• SMILES: c1(cc(no1)c1ccc(cc1)Cl)C(=O)O
• Canonical SMILES: Clc1ccc(cc1)c1noc(c1)C(=O)O
• InChI: InChI=1S/C10H6ClNO3/c11-7-3-1-6(2-4-7)8-5-9(10(13)14)15-12-8/h1-5H,(H,13,14)
• InChIKey: COIATTMFFQMKKS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-chlorophenyl)-1,2-oxazole-5-carboxylic acid
• IUPAC Traditional name: 3-(4-chlorophenyl)-1,2-oxazole-5-carboxylic acid
• Synonyms: 3-(4-Chlorophenyl)-5-isoxazolecarboxylic acid

Database IDs

• CAS Number: 338982-11-9
• MDL Number: MFCD01935955
• PubChem SID: 160980189
• PubChem CID: 2763372

CALCULATED PROPERTIES

• Acid pKa: 2.9245994
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.02166166
• LogD (pH = 7.4): -0.93039715
• Log P: 2.5524957
• Molar Refractivity: 54.2027 cm^3
• Polarizability: 21.508478 Å^3
• Polar Surface Area: 63.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 200 °C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%