3-(2-bromophenyl)propanenitrile

• ChemBase ID: 278576
• Molecular Formular: C9H8BrN
• Molecular Mass: 210.07052
• Monoisotopic Mass: 208.98401126
• SMILES: N#CCCc1c(Br)cccc1
• Canonical SMILES: N#CCCc1ccccc1Br
• InChI: InChI=1S/C9H8BrN/c10-9-6-2-1-4-8(9)5-3-7-11/h1-2,4,6H,3,5H2
• InChIKey: SZLHFTWIJCWDER-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-bromophenyl)propanenitrile
• IUPAC Traditional name: 3-(2-bromophenyl)propanenitrile
• Synonyms: 3-(2-bromophenyl)propanenitrile

Database IDs

• MDL Number: MFCD09836151
• PubChem SID: 164334486
• PubChem CID: 13308298

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.8822644
• LogD (pH = 7.4): 2.8822644
• Log P: 2.8822644
• Molar Refractivity: 48.5687 cm^3
• Polarizability: 18.452513 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.566

Product Information

• Purity: 95%