3-phenyl-2,1-benzoxazole-5-carboxylic acid

• ChemBase ID: 16615
• Molecular Formular: C14H9NO3
• Molecular Mass: 239.22616
• Monoisotopic Mass: 239.05824315
• SMILES: c12c(c3ccccc3)onc1ccc(c2)C(=O)O
• Canonical SMILES: OC(=O)c1ccc2c(c1)c(on2)c1ccccc1
• InChI: InChI=1S/C14H9NO3/c16-14(17)10-6-7-12-11(8-10)13(18-15-12)9-4-2-1-3-5-9/h1-8H,(H,16,17)
• InChIKey: GEBDBXYYQHUKAU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-phenyl-2,1-benzoxazole-5-carboxylic acid
• IUPAC Traditional name: 3-phenyl-2,1-benzoxazole-5-carboxylic acid
• Synonyms: 3-phenylbenzo[c]isoxazole-5-carboxylic acid; 3-phenyl-2,1-benzisoxazole-5-carboxylic acid; 3-Phenyl-benzo[c]isoxazole-5-carboxylic acid

Database IDs

• CAS Number: 39695-71-1
• MDL Number: MFCD00826750
• PubChem SID: 160979922
• PubChem CID: 644438

CALCULATED PROPERTIES

• Acid pKa: 3.9265118
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3577486
• LogD (pH = 7.4): -0.26177946
• Log P: 2.9379277
• Molar Refractivity: 65.8481 cm^3
• Polarizability: 27.132196 Å^3
• Polar Surface Area: 63.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 242 - 244°C
• Partition Coefficient: 3.029
• Hydrophobicity(logP): 3.708

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%