2-chloro-3-(2,4-dichlorophenyl)propanenitrile

• ChemBase ID: 86010
• Molecular Formular: C9H6Cl3N
• Molecular Mass: 234.50964
• Monoisotopic Mass: 232.95658224
• SMILES: N#CC(Cc1ccc(cc1Cl)Cl)Cl
• Canonical SMILES: N#CC(Cc1ccc(cc1Cl)Cl)Cl
• InChI: InChI=1S/C9H6Cl3N/c10-7-2-1-6(9(12)4-7)3-8(11)5-13/h1-2,4,8H,3H2
• InChIKey: PCIYKWGKFRQRJS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-3-(2,4-dichlorophenyl)propanenitrile
• IUPAC Traditional name: 2-chloro-3-(2,4-dichlorophenyl)propanenitrile
• Synonyms: 2-chloro-3-(2,4-dichlorophenyl)propanenitrile

Database IDs

• MDL Number: MFCD00706183
• PubChem SID: 162073126
• PubChem CID: 2797103

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.805127
• LogD (pH = 7.4): 3.805127
• Log P: 3.805127
• Molar Refractivity: 55.0987 cm^3
• Polarizability: 21.342922 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true