3-(furan-2-yl)benzonitrile

• ChemBase ID: 91623
• Molecular Formular: C11H7NO
• Molecular Mass: 169.17938
• Monoisotopic Mass: 169.05276385
• SMILES: o1c(ccc1)c1cc(ccc1)C#N
• Canonical SMILES: N#Cc1cccc(c1)c1ccco1
• InChI: InChI=1S/C11H7NO/c12-8-9-3-1-4-10(7-9)11-5-2-6-13-11/h1-7H
• InChIKey: BUZQKXZXWYCNJK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(furan-2-yl)benzonitrile
• IUPAC Traditional name: 3-(furan-2-yl)benzonitrile
• Synonyms: 3-(2-Furyl)benzonitrile

Database IDs

• CAS Number: 112598-77-3
• MDL Number: MFCD04039075
• PubChem SID: 162078322
• PubChem CID: 4163731

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.536814
• LogD (pH = 7.4): 2.536814
• Log P: 2.536814
• Molar Refractivity: 49.3067 cm^3
• Polarizability: 20.014265 Å^3
• Polar Surface Area: 36.93 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 97%