4-(5-methylfuran-2-yl)benzaldehyde

• ChemBase ID: 91729
• Molecular Formular: C12H10O2
• Molecular Mass: 186.2066
• Monoisotopic Mass: 186.06807956
• SMILES: o1c(ccc1C)c1ccc(cc1)C=O
• Canonical SMILES: O=Cc1ccc(cc1)c1ccc(o1)C
• InChI: InChI=1S/C12H10O2/c1-9-2-7-12(14-9)11-5-3-10(8-13)4-6-11/h2-8H,1H3
• InChIKey: XVPPZRZUEUFYSM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(5-methylfuran-2-yl)benzaldehyde
• IUPAC Traditional name: 4-(5-methylfuran-2-yl)benzaldehyde
• Synonyms: 2-(4-Formylphenyl)-5-methylfuran; 4-(5-Methylfur-2-yl)benzaldehyde; 4-(5-methyl-2-furyl)benzaldehyde

Database IDs

• CAS Number: 400748-10-9
• MDL Number: MFCD04039125
• PubChem SID: 162078428
• PubChem CID: 5205043

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: 21.827671 Å^3
• Polar Surface Area: 30.21 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful