2-[2,3,4,5-tetrachloro-6-(cyanomethyl)phenyl]acetonitrile

• ChemBase ID: 288364
• Molecular Formular: C10H4Cl4N2
• Molecular Mass: 293.96416
• Monoisotopic Mass: 291.91285886
• SMILES: Clc1c(CC#N)c(CC#N)c(Cl)c(Cl)c1Cl
• Canonical SMILES: N#CCc1c(CC#N)c(Cl)c(c(c1Cl)Cl)Cl
• InChI: InChI=1S/C10H4Cl4N2/c11-7-5(1-3-15)6(2-4-16)8(12)10(14)9(7)13/h1-2H2
• InChIKey: WXTXDIOFAZIXOA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2,3,4,5-tetrachloro-6-(cyanomethyl)phenyl]acetonitrile
• IUPAC Traditional name: 2-[2,3,4,5-tetrachloro-6-(cyanomethyl)phenyl]acetonitrile
• Synonyms: 2,2'-(Perchloro-1,2-phenylene)diacetonitrile

Database IDs

• CAS Number: 60069-96-7
• MDL Number: MFCD22200369
• PubChem SID: 180673895
• PubChem CID: 53446653

CALCULATED PROPERTIES

• Acid pKa: 11.421991
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.7808182
• LogD (pH = 7.4): 3.7807777
• Log P: 3.780819
• Molar Refractivity: 65.851 cm^3
• Polarizability: 25.158216 Å^3
• Polar Surface Area: 47.58 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%