6-(chloromethyl)pyridine-3-carbonitrile

• ChemBase ID: 292864
• Molecular Formular: C7H5ClN2
• Molecular Mass: 152.581
• Monoisotopic Mass: 152.01412585
• SMILES: ClCc1ccc(cn1)C#N
• Canonical SMILES: ClCc1ccc(cn1)C#N
• InChI: InChI=1S/C7H5ClN2/c8-3-7-2-1-6(4-9)5-10-7/h1-2,5H,3H2
• InChIKey: JWMUINMLGIWUHB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(chloromethyl)pyridine-3-carbonitrile
• IUPAC Traditional name: 6-(chloromethyl)pyridine-3-carbonitrile
• Synonyms: 6-(Chloromethyl)nicotinonitrile

Database IDs

• CAS Number: 83640-36-2
• PubChem SID: 180678395
• PubChem CID: 14980535

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.2803802
• LogD (pH = 7.4): 1.2803835
• Log P: 1.2803836
• Molar Refractivity: 38.9674 cm^3
• Polarizability: 14.936296 Å^3
• Polar Surface Area: 36.68 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 98%