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

• ChemBase ID: 124648
• Molecular Formular: C10H6ClNO3
• Molecular Mass: 223.61254
• Monoisotopic Mass: 223.00362074
• SMILES: c1(c(onc1)c1ccc(cc1)Cl)C(=O)O
• Canonical SMILES: OC(=O)c1cnoc1c1ccc(cc1)Cl
• InChI: InChI=1S/C10H6ClNO3/c11-7-3-1-6(2-4-7)9-8(10(13)14)5-12-15-9/h1-5H,(H,13,14)
• InChIKey: QYWAKMRGJVKMRO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4-chlorophenyl)-1,2-oxazole-4-carboxylic acid
• IUPAC Traditional name: 5-(4-chlorophenyl)-1,2-oxazole-4-carboxylic acid
• Synonyms: 5-(4-chlorophenyl)-1,2-oxazole-4-carboxylic acid; 5-(4-chlorophenyl)isoxazole-4-carboxylic acid

Database IDs

• MDL Number: MFCD07357462
• PubChem SID: 162219001
• PubChem CID: 22831696

CALCULATED PROPERTIES

• Acid pKa: 4.131393
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.78280157
• LogD (pH = 7.4): -0.9123146
• Log P: 2.1666453
• Molar Refractivity: 54.5747 cm^3
• Polarizability: 21.512772 Å^3
• Polar Surface Area: 63.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 205 - 207°C
• Hydrophobicity(logP): 2.362

Product Information

• Purity: 95%