3-ethylbenzonitrile

• ChemBase ID: 86987
• Molecular Formular: C9H9N
• Molecular Mass: 131.17446
• Monoisotopic Mass: 131.07349929
• SMILES: N#Cc1cccc(c1)CC
• Canonical SMILES: CCc1cccc(c1)C#N
• InChI: InChI=1S/C9H9N/c1-2-8-4-3-5-9(6-8)7-10/h3-6H,2H2,1H3
• InChIKey: WEDBHNMGFLTQNC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-ethylbenzonitrile
• IUPAC Traditional name: 3-ethylbenzonitrile
• Synonyms: 3-Ethylbenzonitrile

Database IDs

• CAS Number: 34136-57-7
• MDL Number: MFCD00045601
• PubChem SID: 162074103
• PubChem CID: 96692

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.787332
• LogD (pH = 7.4): 2.787332
• Log P: 2.787332
• Molar Refractivity: 41.4218 cm^3
• Polarizability: 15.789821 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95%; 95+%