2-(chloromethyl)pyridine-4-carbonitrile

• ChemBase ID: 310081
• Molecular Formular: C7H5ClN2
• Molecular Mass: 152.581
• Monoisotopic Mass: 152.01412585
• SMILES: N#Cc1cc(ncc1)CCl
• Canonical SMILES: ClCc1nccc(c1)C#N
• InChI: InChI=1S/C7H5ClN2/c8-4-7-3-6(5-9)1-2-10-7/h1-3H,4H2
• InChIKey: DENUXIGZQGZLCB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(chloromethyl)pyridine-4-carbonitrile
• IUPAC Traditional name: 2-(chloromethyl)pyridine-4-carbonitrile
• Synonyms: 2-(chloromethyl)isonicotinonitrile

Database IDs

• CAS Number: 51454-64-9

CALCULATED PROPERTIES

• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Polar Surface Area: 36.68 Å^2
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.2803825
• LogD (pH = 7.4): 1.2803836
• Log P: 1.2803836
• Molar Refractivity: 38.9674 cm^3
• Polarizability: 14.9352255 Å^3

PROPERTIES

Product Information

• Purity: 98%