1-(4-chlorophenyl)cyclopropane-1-carbonitrile

• ChemBase ID: 287204
• Molecular Formular: C10H8ClN
• Molecular Mass: 177.63022
• Monoisotopic Mass: 177.03452694
• SMILES: Clc1ccc(cc1)C1(CC1)C#N
• Canonical SMILES: N#CC1(CC1)c1ccc(cc1)Cl
• InChI: InChI=1S/C10H8ClN/c11-9-3-1-8(2-4-9)10(7-12)5-6-10/h1-4H,5-6H2
• InChIKey: BVWSEHMDAKSWQW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-chlorophenyl)cyclopropane-1-carbonitrile
• IUPAC Traditional name: 1-(4-chlorophenyl)cyclopropane-1-carbonitrile
• Synonyms: 1-(4-Chlorophenyl)cyclopropanecarbonitrile

Database IDs

• CAS Number: 64399-27-5
• MDL Number: MFCD00019211
• PubChem SID: 180672735
• PubChem CID: 98666

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.9082623
• LogD (pH = 7.4): 2.9082623
• Log P: 2.9082623
• Molar Refractivity: 48.423 cm^3
• Polarizability: 18.663057 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 98%