3-(chloromethyl)pyridine-4-carbonitrile

• ChemBase ID: 802176
• Molecular Formular: C7H5ClN2
• Molecular Mass: 152.581
• Monoisotopic Mass: 152.01412585
• SMILES: c1(c(cncc1)CCl)C#N
• Canonical SMILES: ClCc1cnccc1C#N
• InChI: InChI=1S/C7H5ClN2/c8-3-7-5-10-2-1-6(7)4-9/h1-2,5H,3H2
• InChIKey: OZZQERXEODAEMQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(chloromethyl)pyridine-4-carbonitrile
• IUPAC Traditional name: 3-(chloromethyl)pyridine-4-carbonitrile
• Synonyms: 3-(CHLOROMETHYL)ISONICOTINONITRILE

Database IDs

• CAS Number: 58553-52-9

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.1989062
• LogD (pH = 7.4): 1.1989115
• Log P: 1.1989117
• Molar Refractivity: 39.4896 cm^3
• Polarizability: 14.934209 Å^3
• Polar Surface Area: 36.68 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%