2-(chloromethyl)pyridine-3-carbonitrile

• ChemBase ID: 288974
• Molecular Formular: C7H5ClN2
• Molecular Mass: 152.581
• Monoisotopic Mass: 152.01412585
• SMILES: N#Cc1c(CCl)nccc1
• Canonical SMILES: ClCc1ncccc1C#N
• InChI: InChI=1S/C7H5ClN2/c8-4-7-6(5-9)2-1-3-10-7/h1-3H,4H2
• InChIKey: FALRKNHUBBKYCC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(chloromethyl)pyridine-3-carbonitrile
• IUPAC Traditional name: 2-(chloromethyl)pyridine-3-carbonitrile
• Synonyms: 2-(Chloromethyl)nicotinonitrile

Database IDs

• CAS Number: 848774-96-9
• MDL Number: MFCD10697611
• PubChem SID: 180674505
• PubChem CID: 46911834

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.2803799
• LogD (pH = 7.4): 1.2803835
• Log P: 1.2803836
• Molar Refractivity: 38.9674 cm^3
• Polarizability: 14.936622 Å^3
• Polar Surface Area: 36.68 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 98%