1,2-benzoxazole-3-carboxylic acid

• ChemBase ID: 68325
• Molecular Formular: C8H5NO3
• Molecular Mass: 163.1302
• Monoisotopic Mass: 163.02694303
• SMILES: o1nc(c2c1cccc2)C(=O)O
• Canonical SMILES: OC(=O)c1noc2c1cccc2
• InChI: InChI=1S/C8H5NO3/c10-8(11)7-5-3-1-2-4-6(5)12-9-7/h1-4H,(H,10,11)
• InChIKey: VPYXATIIMHQAPR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2-benzoxazole-3-carboxylic acid
• IUPAC Traditional name: 1,2-benzoxazole-3-carboxylic acid
• Synonyms: Benzo[d]isoxazole-3-carboxylic acid

Database IDs

• CAS Number: 28691-47-6
• MDL Number: MFCD06659786
• PubChem SID: 162034057
• PubChem CID: 2735445

CALCULATED PROPERTIES

• Acid pKa: 3.858872
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.2452578
• LogD (pH = 7.4): -1.8342516
• Log P: 1.4001024
• Molar Refractivity: 40.7119 cm^3
• Polarizability: 16.192541 Å^3
• Polar Surface Area: 63.33 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%