2-bromo-3-phenylpropanenitrile

• ChemBase ID: 249409
• Molecular Formular: C9H8BrN
• Molecular Mass: 210.07052
• Monoisotopic Mass: 208.98401126
• SMILES: N#CC(Cc1ccccc1)Br
• Canonical SMILES: BrC(Cc1ccccc1)C#N
• InChI: InChI=1S/C9H8BrN/c10-9(7-11)6-8-4-2-1-3-5-8/h1-5,9H,6H2
• InChIKey: ZCCNNBFUMWEZGE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-3-phenylpropanenitrile
• IUPAC Traditional name: 2-bromo-3-phenylpropanenitrile
• Synonyms: 2-bromo-3-phenylpropanenitrile

Database IDs

• CAS Number: 62448-27-5
• MDL Number: MFCD06655784
• PubChem SID: 164305319
• PubChem CID: 4962358

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.782533
• LogD (pH = 7.4): 2.782533
• Log P: 2.782533
• Molar Refractivity: 48.4726 cm^3
• Polarizability: 18.369307 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 16 - 18°C
• Hydrophobicity(logP): 2.456

Product Information

• Purity: 95%