4-(dichloromethyl)benzonitrile

• ChemBase ID: 81191
• Molecular Formular: C8H5Cl2N
• Molecular Mass: 186.038
• Monoisotopic Mass: 184.97990453
• SMILES: N#Cc1ccc(cc1)C(Cl)Cl
• Canonical SMILES: N#Cc1ccc(cc1)C(Cl)Cl
• InChI: InChI=1S/C8H5Cl2N/c9-8(10)7-3-1-6(5-11)2-4-7/h1-4,8H
• InChIKey: NMXMVMJWZDVFMH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(dichloromethyl)benzonitrile
• IUPAC Traditional name: 4-(dichloromethyl)benzonitrile
• Synonyms: 4-(dichloromethyl)benzonitrile; p-CYANOBENZAL CHLORIDE

Database IDs

• MDL Number: MFCD00045606
• PubChem SID: 162068310
• PubChem CID: 2777038

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.0852845
• LogD (pH = 7.4): 3.0852845
• Log P: 3.0852845
• Molar Refractivity: 46.7006 cm^3
• Polarizability: 17.676163 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05214909

MP Biomedicals Rare Chemical collection