3-(chloromethyl)pyridine-2-carbonitrile

• ChemBase ID: 802171
• Molecular Formular: C7H5ClN2
• Molecular Mass: 152.581
• Monoisotopic Mass: 152.01412585
• SMILES: n1c(c(ccc1)CCl)C#N
• Canonical SMILES: ClCc1cccnc1C#N
• InChI: InChI=1S/C7H5ClN2/c8-4-6-2-1-3-10-7(6)5-9/h1-3H,4H2
• InChIKey: NSHRDLJXYGLUCT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(chloromethyl)pyridine-2-carbonitrile
• IUPAC Traditional name: 3-(chloromethyl)pyridine-2-carbonitrile
• Synonyms: 3-(CHLOROMETHYL)PYRIDINE-2-CARBONITRILE

Database IDs

• CAS Number: 205984-76-5

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.5847541
• LogD (pH = 7.4): 1.5847619
• Log P: 1.584762
• Molar Refractivity: 39.1176 cm^3
• Polarizability: 14.940192 Å^3
• Polar Surface Area: 36.68 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%