4-(chloromethyl)pyridine-2-carbonitrile

• ChemBase ID: 241347
• Molecular Formular: C7H5ClN2
• Molecular Mass: 152.581
• Monoisotopic Mass: 152.01412585
• SMILES: N#Cc1nccc(c1)CCl
• Canonical SMILES: ClCc1ccnc(c1)C#N
• InChI: InChI=1S/C7H5ClN2/c8-4-6-1-2-10-7(3-6)5-9/h1-3H,4H2
• InChIKey: FGZYVGDEDFKTHO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 71935-33-6
• MDL Number: MFCD10697552
• PubChem SID: 164297257
• PubChem CID: 20390611

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.5847515
• LogD (pH = 7.4): 1.5847619
• Log P: 1.584762
• Molar Refractivity: 39.1176 cm^3
• Polarizability: 14.939679 Å^3
• Polar Surface Area: 36.68 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.035

Product Information

• Purity: 95%; 98%