2-(4-bromophenyl)propanenitrile

• ChemBase ID: 245326
• Molecular Formular: C9H8BrN
• Molecular Mass: 210.07052
• Monoisotopic Mass: 208.98401126
• SMILES: N#CC(c1ccc(cc1)Br)C
• Canonical SMILES: CC(c1ccc(cc1)Br)C#N
• InChI: InChI=1S/C9H8BrN/c1-7(6-11)8-2-4-9(10)5-3-8/h2-5,7H,1H3
• InChIKey: FSSOXPFLDSMDKO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-bromophenyl)propanenitrile
• IUPAC Traditional name: 2-(4-bromophenyl)propanenitrile
• Synonyms: 2-(4-bromophenyl)propanenitrile

Database IDs

• MDL Number: MFCD11036513
• PubChem SID: 164301236
• PubChem CID: 10750927

CALCULATED PROPERTIES

• Acid pKa: 14.485328
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.980682
• LogD (pH = 7.4): 2.980682
• Log P: 2.980682
• Molar Refractivity: 48.5422 cm^3
• Polarizability: 18.449574 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.736

Product Information

• Purity: 95%