2,1-benzoxazole-3-carboxylic acid

• ChemBase ID: 91878
• Molecular Formular: C8H5NO3
• Molecular Mass: 163.1302
• Monoisotopic Mass: 163.02694303
• SMILES: o1nc2c(c1C(=O)O)cccc2
• Canonical SMILES: OC(=O)c1onc2c1cccc2
• InChI: InChI=1S/C8H5NO3/c10-8(11)7-5-3-1-2-4-6(5)9-12-7/h1-4H,(H,10,11)
• InChIKey: PHYDLUSJJFZNFG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,1-benzoxazole-3-carboxylic acid
• IUPAC Traditional name: 2,1-benzoxazole-3-carboxylic acid
• Synonyms: 3-Carboxy-2,1-benzisoxazole; 2,1-Benzisoxazole-3-carboxylic acid 97%; 2,1-benzisoxazole-3-carboxylic acid

Database IDs

• CAS Number: 642-91-1
• MDL Number: MFCD02180526
• PubChem SID: 162078576
• PubChem CID: 258162

CALCULATED PROPERTIES

• Acid pKa: 2.8787746
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.2810079
• LogD (pH = 7.4): -2.196633
• Log P: 1.2907023
• Molar Refractivity: 40.7119 cm^3
• Polarizability: 16.190866 Å^3
• Polar Surface Area: 63.33 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 196-198°C
• Partition Coefficient: 1.032

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95+%; 97%