2-chlorocyclohex-1-ene-1-carbonitrile

• ChemBase ID: 278675
• Molecular Formular: C7H8ClN
• Molecular Mass: 141.59812
• Monoisotopic Mass: 141.03452694
• SMILES: C1(=C(Cl)CCCC1)C#N
• Canonical SMILES: N#CC1=C(Cl)CCCC1
• InChI: InChI=1S/C7H8ClN/c8-7-4-2-1-3-6(7)5-9/h1-4H2
• InChIKey: AFMPUGDGNQTHOQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chlorocyclohex-1-ene-1-carbonitrile
• IUPAC Traditional name: 2-chlorocyclohex-1-ene-1-carbonitrile
• Synonyms: 2-chlorocyclohex-1-ene-1-carbonitrile

Database IDs

• MDL Number: MFCD11502628
• PubChem SID: 164334585
• PubChem CID: 49840939

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.0460153
• LogD (pH = 7.4): 2.0460153
• Log P: 2.0460153
• Molar Refractivity: 38.5713 cm^3
• Polarizability: 14.336692 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 38 - 40°C
• Hydrophobicity(logP): 2.166

Product Information

• Purity: 95%