5-(chloromethyl)pyridine-2-carbonitrile

• ChemBase ID: 271515
• Molecular Formular: C7H5ClN2
• Molecular Mass: 152.581
• Monoisotopic Mass: 152.01412585
• SMILES: N#Cc1ncc(cc1)CCl
• Canonical SMILES: ClCc1ccc(nc1)C#N
• InChI: InChI=1S/C7H5ClN2/c8-3-6-1-2-7(4-9)10-5-6/h1-2,5H,3H2
• InChIKey: FHMVOYGAZCZVOX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(chloromethyl)pyridine-2-carbonitrile
• IUPAC Traditional name: 5-(chloromethyl)pyridine-2-carbonitrile
• Synonyms: 5-(chloromethyl)pyridine-2-carbonitrile

Database IDs

• CAS Number: 105954-37-8
• MDL Number: MFCD10697569
• PubChem SID: 164327425
• PubChem CID: 14405123

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.5847558
• LogD (pH = 7.4): 1.5847619
• Log P: 1.584762
• Molar Refractivity: 39.1176 cm^3
• Polarizability: 14.939914 Å^3
• Polar Surface Area: 36.68 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.035

Product Information

• Purity: 95%; 98%