4-(oxiran-2-yl)benzonitrile

• ChemBase ID: 257826
• Molecular Formular: C9H7NO
• Molecular Mass: 145.15798
• Monoisotopic Mass: 145.05276385
• SMILES: O1C(C1)c1ccc(C#N)cc1
• Canonical SMILES: N#Cc1ccc(cc1)C1OC1
• InChI: InChI=1S/C9H7NO/c10-5-7-1-3-8(4-2-7)9-6-11-9/h1-4,9H,6H2
• InChIKey: WLNIRLBZLAAEAQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(oxiran-2-yl)benzonitrile
• IUPAC Traditional name: 4-(oxiran-2-yl)benzonitrile
• Synonyms: 4-(oxiran-2-yl)benzonitrile

Database IDs

• MDL Number: MFCD01662290
• PubChem SID: 164313736
• PubChem CID: 40494

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.5933609
• LogD (pH = 7.4): 1.5933609
• Log P: 1.5933609
• Molar Refractivity: 41.0479 cm^3
• Polarizability: 15.7953825 Å^3
• Polar Surface Area: 36.32 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.719

Product Information

• Purity: 95%