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

• ChemBase ID: 120519
• Molecular Formular: C9H7ClN2O2
• Molecular Mass: 210.61708
• Monoisotopic Mass: 210.01960515
• SMILES: [N+](=O)(c1ccc(CC(C#N)Cl)cc1)[O-]
• Canonical SMILES: ClC(Cc1ccc(cc1)[N+](=O)[O-])C#N
• InChI: InChI=1S/C9H7ClN2O2/c10-8(6-11)5-7-1-3-9(4-2-7)12(13)14/h1-4,8H,5H2
• InChIKey: MZPNWHGZPIHRNC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-3-(4-nitrophenyl)propanenitrile
• IUPAC Traditional name: 2-chloro-3-(4-nitrophenyl)propanenitrile
• Synonyms: 2-chloro-3-(4-nitrophenyl)propanenitrile; 2-Chloro-3-(4-nitro-phenyl)-propionitrile

Database IDs

• CAS Number: 17849-31-9
• MDL Number: MFCD00094457
• PubChem SID: 162214872
• PubChem CID: 64831

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.5370219
• LogD (pH = 7.4): 2.5370219
• Log P: 2.5370219
• Molar Refractivity: 52.8138 cm^3
• Polarizability: 19.4637 Å^3
• Polar Surface Area: 69.61 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.059

Product Information

• Purity: 95%