4-(furan-2-yl)benzaldehyde

• ChemBase ID: 91618
• Molecular Formular: C11H8O2
• Molecular Mass: 172.18002
• Monoisotopic Mass: 172.0524295
• SMILES: o1c(ccc1)c1ccc(cc1)C=O
• Canonical SMILES: O=Cc1ccc(cc1)c1ccco1
• InChI: InChI=1S/C11H8O2/c12-8-9-3-5-10(6-4-9)11-2-1-7-13-11/h1-8H
• InChIKey: WBUXKMOCVYRVES-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(furan-2-yl)benzaldehyde
• IUPAC Traditional name: 4-(furan-2-yl)benzaldehyde
• Synonyms: 4-(2-Furyl)benzaldehyde

Database IDs

• CAS Number: 60456-77-1
• MDL Number: MFCD03030050
• PubChem SID: 162078317
• PubChem CID: 2772295

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.3932202
• LogD (pH = 7.4): 2.3932202
• Log P: 2.3932202
• Molar Refractivity: 50.1691 cm^3
• Polarizability: 20.062328 Å^3
• Polar Surface Area: 30.21 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 97%