1,3-benzoxazole-6-carbaldehyde

• ChemBase ID: 289658
• Molecular Formular: C8H5NO2
• Molecular Mass: 147.1308
• Monoisotopic Mass: 147.03202841
• SMILES: O=Cc1cc2c(cc1)nco2
• Canonical SMILES: O=Cc1ccc2c(c1)ocn2
• InChI: InChI=1S/C8H5NO2/c10-4-6-1-2-7-8(3-6)11-5-9-7/h1-5H
• InChIKey: AAXBJXNWZVAVDH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 865449-97-4
• PubChem SID: 180675189
• PubChem CID: 20393272

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.0323669
• LogD (pH = 7.4): 1.0323677
• Log P: 1.0323677
• Molar Refractivity: 39.3071 cm^3
• Polarizability: 15.719192 Å^3
• Polar Surface Area: 43.1 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%