2-(bromomethyl)-3-chlorobenzonitrile

• ChemBase ID: 180065
• Molecular Formular: C8H5BrClN
• Molecular Mass: 230.489
• Monoisotopic Mass: 228.92938885
• SMILES: C(#N)c1c(c(ccc1)Cl)CBr
• Canonical SMILES: BrCc1c(C#N)cccc1Cl
• InChI: InChI=1S/C8H5BrClN/c9-4-7-6(5-11)2-1-3-8(7)10/h1-3H,4H2
• InChIKey: ZZBRTAXRIKBTMY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(bromomethyl)-3-chlorobenzonitrile
• IUPAC Traditional name: 2-(bromomethyl)-3-chlorobenzonitrile
• Synonyms: 3-Chloro-2-(bromomethyl)benzonitrile

Database IDs

• CAS Number: 77533-18-7
• PubChem SID: 164235975
• PubChem CID: 14980510

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.206124
• LogD (pH = 7.4): 3.206124
• Log P: 3.206124
• Molar Refractivity: 49.4348 cm^3
• Polarizability: 18.652027 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true