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

• ChemBase ID: 282871
• Molecular Formular: C10H6ClNO3
• Molecular Mass: 223.61254
• Monoisotopic Mass: 223.00362074
• SMILES: c1(c(c2c(Cl)cccc2)ocn1)C(=O)O
• Canonical SMILES: Clc1ccccc1c1ocnc1C(=O)O
• InChI: InChI=1S/C10H6ClNO3/c11-7-4-2-1-3-6(7)9-8(10(13)14)12-5-15-9/h1-5H,(H,13,14)
• InChIKey: IGBCIBWBDFNAQC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD01934491
• PubChem SID: 180668402
• PubChem CID: 2739756

CALCULATED PROPERTIES

• Acid pKa: 3.9047225
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.52869
• LogD (pH = 7.4): -1.0813075
• Log P: 2.1298416
• Molar Refractivity: 53.4701 cm^3
• Polarizability: 21.525776 Å^3
• Polar Surface Area: 63.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 194 - 196°C
• Hydrophobicity(logP): 1.945

Product Information

• Purity: 95%