1,3-benzoxazole-6-carboxylic acid

• ChemBase ID: 268842
• Molecular Formular: C8H5NO3
• Molecular Mass: 163.1302
• Monoisotopic Mass: 163.02694303
• SMILES: n1coc2c1ccc(C(=O)O)c2
• Canonical SMILES: OC(=O)c1ccc2c(c1)ocn2
• InChI: InChI=1S/C8H5NO3/c10-8(11)5-1-2-6-7(3-5)12-4-9-6/h1-4H,(H,10,11)
• InChIKey: FRNTUFQKHQMLSE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-benzoxazole-6-carboxylic acid
• IUPAC Traditional name: 1,3-benzoxazole-6-carboxylic acid
• Synonyms: 1,3-benzoxazole-6-carboxylic acid; Benzo[d]oxazole-6-carboxylic acid

Database IDs

• CAS Number: 154235-77-5
• MDL Number: MFCD09954949
• PubChem SID: 164324752
• PubChem CID: 22245938

CALCULATED PROPERTIES

• Acid pKa: 3.7316859
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.7907878
• LogD (pH = 7.4): -2.3149989
• Log P: 0.97744834
• Molar Refractivity: 39.9793 cm^3
• Polarizability: 16.171322 Å^3
• Polar Surface Area: 63.33 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 242 - 244°C
• Hydrophobicity(logP): 1.466

Product Information

• Purity: 95%; 95+%