2-[4-(dibromomethyl)phenyl]benzonitrile

• ChemBase ID: 165019
• Molecular Formular: C14H9Br2N
• Molecular Mass: 351.03596
• Monoisotopic Mass: 348.91017329
• SMILES: c1cccc(c1C#N)c1ccc(cc1)C(Br)Br
• Canonical SMILES: N#Cc1ccccc1c1ccc(cc1)C(Br)Br
• InChI: InChI=1S/C14H9Br2N/c15-14(16)11-7-5-10(6-8-11)13-4-2-1-3-12(13)9-17/h1-8,14H
• InChIKey: JFOGXCVQPLGLLD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(dibromomethyl)phenyl]benzonitrile
• IUPAC Traditional name: 2-[4-(dibromomethyl)phenyl]benzonitrile
• Synonyms: 4'-(Dibromomethyl)[1,1'-biphenyl]-2-carbonitrile; 2-(4-Dibromomethylphenyl)benzonitrile; 2'-Cyano-4-(dibromomethyl)-1,1'-biphenyl; 4,4-Dibromomethyl-2'-cyanobiphenyl; 2'-Cyano-4-(dibromomethyl)biphenyl

Database IDs

• CAS Number: 209911-63-7
• PubChem SID: 162259152
• PubChem CID: 11100227

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.321654
• LogD (pH = 7.4): 4.321654
• Log P: 4.321654
• Molar Refractivity: 77.47 cm^3
• Polarizability: 30.23404 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - C978750

A di-substituted biphenol derivative.