2-(4-chloropyridin-2-yl)acetonitrile

• ChemBase ID: 235113
• Molecular Formular: C7H5ClN2
• Molecular Mass: 152.581
• Monoisotopic Mass: 152.01412585
• SMILES: N#CCc1nccc(c1)Cl
• Canonical SMILES: Clc1cc(CC#N)ncc1
• InChI: InChI=1S/C7H5ClN2/c8-6-2-4-10-7(5-6)1-3-9/h2,4-5H,1H2
• InChIKey: JCEFJISZKHVFOP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-chloropyridin-2-yl)acetonitrile
• IUPAC Traditional name: 2-(4-chloropyridin-2-yl)acetonitrile
• Synonyms: 2-(4-chloropyridin-2-yl)acetonitrile

Database IDs

• MDL Number: MFCD09924172
• PubChem SID: 164291023
• PubChem CID: 55267341

CALCULATED PROPERTIES

• Acid pKa: 11.768682
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.4396667
• LogD (pH = 7.4): 1.4411277
• Log P: 1.4411656
• Molar Refractivity: 38.6208 cm^3
• Polarizability: 14.842382 Å^3
• Polar Surface Area: 36.68 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.864

Product Information

• Purity: 95%