2-(1,3-benzoxazol-2-yl)benzoic acid

• ChemBase ID: 36179
• Molecular Formular: C14H9NO3
• Molecular Mass: 239.22616
• Monoisotopic Mass: 239.05824315
• SMILES: c1(nc2c(o1)cccc2)c1c(C(=O)O)cccc1
• Canonical SMILES: OC(=O)c1ccccc1c1nc2c(o1)cccc2
• InChI: InChI=1S/C14H9NO3/c16-14(17)10-6-2-1-5-9(10)13-15-11-7-3-4-8-12(11)18-13/h1-8H,(H,16,17)
• InChIKey: XDKYKNMQHISKPE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1,3-benzoxazol-2-yl)benzoic acid
• IUPAC Traditional name: 2-(1,3-benzoxazol-2-yl)benzoic acid
• Synonyms: 2-(1,3-Benzoxazol-2-yl)benzoic acid

Database IDs

• MDL Number: MFCD06254279
• PubChem SID: 160999486
• PubChem CID: 4738153

CALCULATED PROPERTIES

• Acid pKa: 3.034409
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.5704196
• LogD (pH = 7.4): -0.46823812
• Log P: 3.0022185
• Molar Refractivity: 75.0809 cm^3
• Polarizability: 26.436409 Å^3
• Polar Surface Area: 63.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false