2-[4-(bromomethyl)-3-chlorophenyl]benzonitrile

• ChemBase ID: 91999
• Molecular Formular: C14H9BrClN
• Molecular Mass: 306.58496
• Monoisotopic Mass: 304.96068897
• SMILES: N#Cc1c(cccc1)c1cc(c(cc1)CBr)Cl
• Canonical SMILES: BrCc1ccc(cc1Cl)c1ccccc1C#N
• InChI: InChI=1S/C14H9BrClN/c15-8-11-6-5-10(7-14(11)16)13-4-2-1-3-12(13)9-17/h1-7H,8H2
• InChIKey: FVNGLBMFKPBGJT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(bromomethyl)-3-chlorophenyl]benzonitrile
• IUPAC Traditional name: 2-[4-(bromomethyl)-3-chlorophenyl]benzonitrile
• Synonyms: 4'-Bromomethyl-3'-chloro-[1,1'-biphenyl]-2-carbonitrile 98%

Database IDs

• MDL Number: MFCD07777122
• PubChem SID: 162078697
• PubChem CID: 26967548

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.853349
• LogD (pH = 7.4): 4.853349
• Log P: 4.853349
• Molar Refractivity: 74.571 cm^3
• Polarizability: 29.388472 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant/Light Sensitive