2-(furan-2-yl)acetaldehyde

• ChemBase ID: 180503
• Molecular Formular: C6H6O2
• Molecular Mass: 110.11064
• Monoisotopic Mass: 110.03677943
• SMILES: C(=O)Cc1occc1
• Canonical SMILES: O=CCc1ccco1
• InChI: InChI=1S/C6H6O2/c7-4-3-6-2-1-5-8-6/h1-2,4-5H,3H2
• InChIKey: LNKQTTQZURKWDO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(furan-2-yl)acetaldehyde
• IUPAC Traditional name: furfurylaldehyde
• Synonyms: 2-Furanacetaldehyde

Database IDs

• CAS Number: 15022-16-9
• PubChem SID: 164236413
• PubChem CID: 10953450

CALCULATED PROPERTIES

• Acid pKa: 12.107084
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 0.5126244
• LogD (pH = 7.4): 0.512616
• Log P: 0.5126245
• Molar Refractivity: 28.8311 cm^3
• Polarizability: 10.964773 Å^3
• Polar Surface Area: 30.21 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true