2-(6-chloro-3-nitropyridin-2-yl)acetonitrile

• ChemBase ID: 65731
• Molecular Formular: C7H4ClN3O2
• Molecular Mass: 197.57856
• Monoisotopic Mass: 196.99920406
• SMILES: c1(ccc(c(n1)CC#N)[N+](=O)[O-])Cl
• Canonical SMILES: [O-][N+](=O)c1ccc(nc1CC#N)Cl
• InChI: InChI=1S/C7H4ClN3O2/c8-7-2-1-6(11(12)13)5(10-7)3-4-9/h1-2H,3H2
• InChIKey: VWQYUNFEEYPSFJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(6-chloro-3-nitropyridin-2-yl)acetonitrile
• IUPAC Traditional name: 2-(6-chloro-3-nitropyridin-2-yl)acetonitrile
• Synonyms: 2-(6-Chloro-3-nitropyridin-2-yl)acetonitrile

Database IDs

• CAS Number: 123846-69-5
• MDL Number: MFCD11848722
• PubChem SID: 162031470
• PubChem CID: 10798001

CALCULATED PROPERTIES

• Acid pKa: 9.449808
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.6012782
• LogD (pH = 7.4): 1.5974754
• Log P: 1.601327
• Molar Refractivity: 47.0068 cm^3
• Polarizability: 16.928177 Å^3
• Polar Surface Area: 82.5 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%