1,3-benzoxazole-7-carbaldehyde

• ChemBase ID: 291977
• Molecular Formular: C8H5NO2
• Molecular Mass: 147.1308
• Monoisotopic Mass: 147.03202841
• SMILES: O=Cc1cccc2c1ocn2
• Canonical SMILES: O=Cc1cccc2c1ocn2
• InChI: InChI=1S/C8H5NO2/c10-4-6-2-1-3-7-8(6)11-5-9-7/h1-5H
• InChIKey: WIUZRROPAORANC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-benzoxazole-7-carbaldehyde
• IUPAC Traditional name: 1,3-benzoxazole-7-carbaldehyde
• Synonyms: Benzo[d]oxazole-7-carbaldehyde

Database IDs

• CAS Number: 1097180-23-8
• PubChem SID: 180677508
• PubChem CID: 70700309

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.0323675
• LogD (pH = 7.4): 1.0323677
• Log P: 1.0323677
• Molar Refractivity: 39.3071 cm^3
• Polarizability: 15.72306 Å^3
• Polar Surface Area: 43.1 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%