1-(2-chlorophenyl)cyclopropane-1-carbonitrile

• ChemBase ID: 799046
• Molecular Formular: C10H8ClN
• Molecular Mass: 177.63022
• Monoisotopic Mass: 177.03452694
• SMILES: C1(CC1)(C#N)c1c(cccc1)Cl
• Canonical SMILES: N#CC1(CC1)c1ccccc1Cl
• InChI: InChI=1S/C10H8ClN/c11-9-4-2-1-3-8(9)10(7-12)5-6-10/h1-4H,5-6H2
• InChIKey: QZTBYZDCUXBPLS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-chlorophenyl)cyclopropane-1-carbonitrile
• IUPAC Traditional name: 1-(2-chlorophenyl)cyclopropane-1-carbonitrile
• Synonyms: 1-(2-chlorophenyl)cyclopropanecarbonitrile

Database IDs

• CAS Number: 122143-18-4

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: 18.668293 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%