5-methyl-2-phenylfuran-3-carbaldehyde

• ChemBase ID: 101310
• Molecular Formular: C12H10O2
• Molecular Mass: 186.2066
• Monoisotopic Mass: 186.06807956
• SMILES: c1(c(oc(c1)C)c1ccccc1)C=O
• Canonical SMILES: O=Cc1cc(oc1c1ccccc1)C
• InChI: InChI=1S/C12H10O2/c1-9-7-11(8-13)12(14-9)10-5-3-2-4-6-10/h2-8H,1H3
• InChIKey: KWEAOVDZILYEET-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-2-phenylfuran-3-carbaldehyde
• IUPAC Traditional name: 5-methyl-2-phenylfuran-3-carbaldehyde
• Synonyms: 5-methyl-2-phenyl-3-furaldehyde

Database IDs

• CAS Number: 157836-53-8
• MDL Number: MFCD08690281
• PubChem SID: 162087526
• PubChem CID: 10397534

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: 21.836643 Å^3
• Polar Surface Area: 30.21 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%