2-(5-formylfuran-2-yl)benzonitrile

• ChemBase ID: 308432
• Molecular Formular: C12H7NO2
• Molecular Mass: 197.18948
• Monoisotopic Mass: 197.04767847
• SMILES: c1(oc(cc1)C=O)c1c(C#N)cccc1
• Canonical SMILES: O=Cc1ccc(o1)c1ccccc1C#N
• InChI: InChI=1S/C12H7NO2/c13-7-9-3-1-2-4-11(9)12-6-5-10(8-14)15-12/h1-6,8H
• InChIKey: AXHWLBNYUIICMH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-formylfuran-2-yl)benzonitrile
• IUPAC Traditional name: 2-(5-formylfuran-2-yl)benzonitrile
• Synonyms: 2-(5-formyl-2-furyl)benzonitrile

Database IDs

• CAS Number: 299442-23-2
• MDL Number: MFCD02630467

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.1693175
• LogD (pH = 7.4): 2.1693175
• Log P: 2.1693175
• Molar Refractivity: 55.7682 cm^3
• Polarizability: 21.886812 Å^3
• Polar Surface Area: 54.0 Å^2