2-(4,5-dichloropyridin-2-yl)acetonitrile

• ChemBase ID: 814424
• Molecular Formular: C7H4Cl2N2
• Molecular Mass: 187.02606
• Monoisotopic Mass: 185.9751535
• SMILES: C(C#N)c1ncc(c(c1)Cl)Cl
• Canonical SMILES: Clc1cc(CC#N)ncc1Cl
• InChI: InChI=1S/C7H4Cl2N2/c8-6-3-5(1-2-10)11-4-7(6)9/h3-4H,1H2
• InChIKey: OATCOSIHUGPFRE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4,5-dichloropyridin-2-yl)acetonitrile
• IUPAC Traditional name: 2-(4,5-dichloropyridin-2-yl)acetonitrile
• Synonyms: 2-(4,5-dichloropyridin-2-yl)acetonitrile

Database IDs

• CAS Number: 1196153-80-6

CALCULATED PROPERTIES

• Acid pKa: 11.697865
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.0451653
• LogD (pH = 7.4): 2.0451877
• Log P: 2.0452101
• Molar Refractivity: 43.4256 cm^3
• Polarizability: 16.821356 Å^3
• Polar Surface Area: 36.68 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%