2-(1,3-benzoxazol-2-yl)propanedial

• ChemBase ID: 10109
• Molecular Formular: C10H7NO3
• Molecular Mass: 189.16748
• Monoisotopic Mass: 189.04259309
• SMILES: c1ccc2c(c1)nc(o2)C(C=O)C=O
• Canonical SMILES: O=CC(c1nc2c(o1)cccc2)C=O
• InChI: InChI=1S/C10H7NO3/c12-5-7(6-13)10-11-8-3-1-2-4-9(8)14-10/h1-7H
• InChIKey: MEERYQZEXZMOGC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1,3-benzoxazol-2-yl)propanedial
• IUPAC Traditional name: 2-(1,3-benzoxazol-2-yl)propanedial
• Synonyms: 2-(2-Benzoxazolyl)malondialdehyde

Database IDs

• CAS Number: 40071-07-6
• MDL Number: MFCD00216526
• PubChem SID: 160973416
• PubChem CID: 3827632

CALCULATED PROPERTIES

• Acid pKa: -4.9886847
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -2.4449415
• LogD (pH = 7.4): -2.4465632
• Log P: 0.75260496
• Molar Refractivity: 47.9488 cm^3
• Polarizability: 19.497051 Å^3
• Polar Surface Area: 60.17 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 230-232°C(dec); 230-232(dec.)°C

Safety Information

• Storage Warning: Irritant
• TSCA Listed: false