2-(2-bromoacetyl)benzonitrile

• ChemBase ID: 797724
• Molecular Formular: C9H6BrNO
• Molecular Mass: 224.05404
• Monoisotopic Mass: 222.96327582
• SMILES: c1(c(cccc1)C(=O)CBr)C#N
• Canonical SMILES: BrCC(=O)c1ccccc1C#N
• InChI: InChI=1S/C9H6BrNO/c10-5-9(12)8-4-2-1-3-7(8)6-11/h1-4H,5H2
• InChIKey: WVWHVTKOWVMEIM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-bromoacetyl)benzonitrile
• IUPAC Traditional name: 2-(2-bromoacetyl)benzonitrile
• Synonyms: 2-(2-Bromo-acetyl)-benzonitrile

Database IDs

• CAS Number: 683274-86-4

CALCULATED PROPERTIES

• Acid pKa: 14.867079
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.1098287
• LogD (pH = 7.4): 2.1098285
• Log P: 2.1098287
• Molar Refractivity: 49.9191 cm^3
• Polarizability: 18.644058 Å^3
• Polar Surface Area: 40.86 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%