2-(4-chloro-3-nitrophenyl)acetonitrile

• ChemBase ID: 89313
• Molecular Formular: C8H5ClN2O2
• Molecular Mass: 196.5905
• Monoisotopic Mass: 196.00395509
• SMILES: N#CCc1cc(c(cc1)Cl)[N+](=O)[O-]
• Canonical SMILES: N#CCc1ccc(c(c1)[N+](=O)[O-])Cl
• InChI: InChI=1S/C8H5ClN2O2/c9-7-2-1-6(3-4-10)5-8(7)11(12)13/h1-2,5H,3H2
• InChIKey: QPAQAMJCBZXCGT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-chloro-3-nitrophenyl)acetonitrile
• IUPAC Traditional name: 2-(4-chloro-3-nitrophenyl)acetonitrile
• Synonyms: 4-Chloro-3-nitrophenylacetonitrile

Database IDs

• MDL Number: MFCD03195935
• PubChem SID: 162076194
• PubChem CID: 1516269

CALCULATED PROPERTIES

• Molar Refractivity: 48.4744 cm^3
• Polarizability: 17.713552 Å^3
• Polar Surface Area: 69.61 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 12.328621
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.2129717
• LogD (pH = 7.4): 2.2129667
• Log P: 2.212972