1-benzofuran-5-carbaldehyde

• ChemBase ID: 22195
• Molecular Formular: C9H6O2
• Molecular Mass: 146.14274
• Monoisotopic Mass: 146.03677943
• SMILES: c1(ccc2c(c1)cco2)C=O
• Canonical SMILES: O=Cc1ccc2c(c1)cco2
• InChI: InChI=1S/C9H6O2/c10-6-7-1-2-9-8(5-7)3-4-11-9/h1-6H
• InChIKey: LLLBDLDNTMMZHL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzofuran-5-carbaldehyde
• IUPAC Traditional name: 1-benzofuran-5-carbaldehyde
• Synonyms: 5-Formyl-1-benzofuran; Benzo[b]furan-5-carboxaldehyde 96%; 1-Benzofuran-5-carbaldehyde

Database IDs

• CAS Number: 10035-16-2
• MDL Number: MFCD03411182
• PubChem SID: 160985502
• PubChem CID: 2773875

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: 16.608643 Å^3
• Polar Surface Area: 30.21 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 36-38°C

Safety Information

• Storage Warning: IRRITANT; Irritant/Air Sensitive/Store under Argon
• TSCA Listed: false

Product Information

• Purity: 95+%; 97%