1-benzofuran-3-carbaldehyde

• ChemBase ID: 72050
• Molecular Formular: C9H6O2
• Molecular Mass: 146.14274
• Monoisotopic Mass: 146.03677943
• SMILES: c1(coc2c1cccc2)C=O
• Canonical SMILES: O=Cc1coc2c1cccc2
• InChI: InChI=1S/C9H6O2/c10-5-7-6-11-9-4-2-1-3-8(7)9/h1-6H
• InChIKey: XUMWJQJGCFTJOE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzofuran-3-carbaldehyde
• IUPAC Traditional name: 1-benzofuran-3-carbaldehyde
• Synonyms: 1-Benzofuran-3-carbaldehyde

Database IDs

• CAS Number: 4687-25-6
• MDL Number: MFCD03412541
• PubChem SID: 162104033
• PubChem CID: 12394139

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.8448715
• LogD (pH = 7.4): 1.8448715
• Log P: 1.8448715
• Molar Refractivity: 41.4831 cm^3
• Polarizability: 16.61526 Å^3
• Polar Surface Area: 30.21 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.055

Safety Information

• Storage Warning: IRRITANT

Product Information

• Purity: 95%; 95+%