1-benzofuran-7-carbaldehyde

• ChemBase ID: 101550
• Molecular Formular: C9H6O2
• Molecular Mass: 146.14274
• Monoisotopic Mass: 146.03677943
• SMILES: c12c(C=O)cccc2cco1
• Canonical SMILES: O=Cc1cccc2c1occ2
• InChI: InChI=1S/C9H6O2/c10-6-8-3-1-2-7-4-5-11-9(7)8/h1-6H
• InChIKey: RGPUSZZTRKTMNA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzofuran-7-carbaldehyde
• IUPAC Traditional name: 1-benzofuran-7-carbaldehyde
• Synonyms: benzo[b]furan-7-carbaldehyde

Database IDs

• CAS Number: 95333-14-5
• MDL Number: MFCD08272125
• PubChem SID: 162086800
• PubChem CID: 11126406

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: 16.612947 Å^3
• Polar Surface Area: 30.21 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%