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

• ChemBase ID: 90129
• Molecular Formular: C10H6ClNO3
• Molecular Mass: 223.61254
• Monoisotopic Mass: 223.00362074
• SMILES: n1coc(c1C(=O)O)c1cc(ccc1)Cl
• Canonical SMILES: Clc1cccc(c1)c1ocnc1C(=O)O
• InChI: InChI=1S/C10H6ClNO3/c11-7-3-1-2-6(4-7)9-8(10(13)14)12-5-15-9/h1-5H,(H,13,14)
• InChIKey: UHZDXZWJFQEEFP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 255876-54-1
• PubChem SID: 162076984
• PubChem CID: 2739757

CALCULATED PROPERTIES

• Acid pKa: 3.9113498
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.5350811
• LogD (pH = 7.4): -1.0778506
• Log P: 2.1298416
• Molar Refractivity: 53.4701 cm^3
• Polarizability: 21.51083 Å^3
• Polar Surface Area: 63.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95+%