3-(5-methylfuran-2-yl)benzaldehyde

• ChemBase ID: 91728
• Molecular Formular: C12H10O2
• Molecular Mass: 186.2066
• Monoisotopic Mass: 186.06807956
• SMILES: o1c(ccc1C)c1cc(ccc1)C=O
• Canonical SMILES: O=Cc1cccc(c1)c1ccc(o1)C
• InChI: InChI=1S/C12H10O2/c1-9-5-6-12(14-9)11-4-2-3-10(7-11)8-13/h2-8H,1H3
• InChIKey: GYXOZCFCYNADKN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(5-methylfuran-2-yl)benzaldehyde
• IUPAC Traditional name: 3-(5-methylfuran-2-yl)benzaldehyde
• Synonyms: 3-(5-Methyl-2-Furyl)benzaldehyde

Database IDs

• CAS Number: 400745-03-1
• MDL Number: MFCD03030047
• PubChem SID: 162078427
• PubChem CID: 2772296

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.5927815
• LogD (pH = 7.4): 2.5927815
• Log P: 2.5927815
• Molar Refractivity: 55.3188 cm^3
• Polarizability: 21.826832 Å^3
• Polar Surface Area: 30.21 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant