2-(5-methylfuran-2-yl)benzonitrile

• ChemBase ID: 91738
• Molecular Formular: C12H9NO
• Molecular Mass: 183.20596
• Monoisotopic Mass: 183.06841391
• SMILES: o1c(ccc1C)c1c(cccc1)C#N
• Canonical SMILES: N#Cc1ccccc1c1ccc(o1)C
• InChI: InChI=1S/C12H9NO/c1-9-6-7-12(14-9)11-5-3-2-4-10(11)8-13/h2-7H,1H3
• InChIKey: WPHQAQRPWZQMCC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD04039130
• PubChem SID: 162078437
• PubChem CID: 4441547

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.7363753
• LogD (pH = 7.4): 2.7363753
• Log P: 2.7363753
• Molar Refractivity: 54.4564 cm^3
• Polarizability: 21.784477 Å^3
• Polar Surface Area: 36.93 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant