3-cyclopropylbenzonitrile

• ChemBase ID: 798808
• Molecular Formular: C10H9N
• Molecular Mass: 143.18516
• Monoisotopic Mass: 143.07349929
• SMILES: c1(cc(ccc1)C1CC1)C#N
• Canonical SMILES: N#Cc1cccc(c1)C1CC1
• InChI: InChI=1S/C10H9N/c11-7-8-2-1-3-10(6-8)9-4-5-9/h1-3,6,9H,4-5H2
• InChIKey: HZANUELMCGTVDZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-cyclopropylbenzonitrile
• IUPAC Traditional name: 3-cyclopropylbenzonitrile
• Synonyms: 3-cyclopropylbenzonitrile

Database IDs

• CAS Number: 54134-94-0

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.6106253
• LogD (pH = 7.4): 2.6106253
• Log P: 2.6106253
• Molar Refractivity: 44.1682 cm^3
• Polarizability: 16.894363 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%