1-(chloromethyl)cyclohexane-1-carbonitrile

• ChemBase ID: 84782
• Molecular Formular: C8H12ClN
• Molecular Mass: 157.64058
• Monoisotopic Mass: 157.06582707
• SMILES: N#CC1(CCl)CCCCC1
• Canonical SMILES: ClCC1(CCCCC1)C#N
• InChI: InChI=1S/C8H12ClN/c9-6-8(7-10)4-2-1-3-5-8/h1-6H2
• InChIKey: BWQNUOFYAYIAIY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(chloromethyl)cyclohexane-1-carbonitrile
• IUPAC Traditional name: 1-(chloromethyl)cyclohexane-1-carbonitrile
• Synonyms: 1-(Chloromethyl)cyclohexanecarbonitrile

Database IDs

• CAS Number: 112905-95-0
• MDL Number: MFCD01570824
• PubChem SID: 162071898
• PubChem CID: 2794920

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.5779405
• LogD (pH = 7.4): 2.5779405
• Log P: 2.5779405
• Molar Refractivity: 42.1519 cm^3
• Polarizability: 16.405012 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 83-86°C/0.2mm

Safety Information

• Storage Warning: Harmful

Product Information

• Purity: 95%