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

• ChemBase ID: 247415
• Molecular Formular: C10H6ClNO3
• Molecular Mass: 223.61254
• Monoisotopic Mass: 223.00362074
• SMILES: n1c(coc1c1c(Cl)cccc1)C(=O)O
• Canonical SMILES: Clc1ccccc1c1occ(n1)C(=O)O
• InChI: InChI=1S/C10H6ClNO3/c11-7-4-2-1-3-6(7)9-12-8(5-15-9)10(13)14/h1-5H,(H,13,14)
• InChIKey: JCTPIMMYZXXKLG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16698584
• PubChem SID: 164303325
• PubChem CID: 62234801

CALCULATED PROPERTIES

• Acid pKa: 3.9264417
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0071633
• LogD (pH = 7.4): -0.6123459
• Log P: 2.5873854
• Molar Refractivity: 63.558 cm^3
• Polarizability: 20.881786 Å^3
• Polar Surface Area: 63.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 179 - 181°C
• Hydrophobicity(logP): 2.745

Product Information

• Purity: 95%