2-amino-2-(4-bromophenyl)acetonitrile

• ChemBase ID: 254951
• Molecular Formular: C8H7BrN2
• Molecular Mass: 211.05858
• Monoisotopic Mass: 209.97926023
• SMILES: N#CC(c1ccc(cc1)Br)N
• Canonical SMILES: NC(c1ccc(cc1)Br)C#N
• InChI: InChI=1S/C8H7BrN2/c9-7-3-1-6(2-4-7)8(11)5-10/h1-4,8H,11H2
• InChIKey: LHCFHIRBHKYBFK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 167024-66-0
• MDL Number: MFCD09730696
• PubChem SID: 164310861
• PubChem CID: 12140599

CALCULATED PROPERTIES

• Acid pKa: 15.879529
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.0469778
• LogD (pH = 7.4): 1.6010814
• Log P: 1.6156553
• Molar Refractivity: 46.9634 cm^3
• Polarizability: 18.157255 Å^3
• Polar Surface Area: 49.81 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 57 - 59°C
• Hydrophobicity(logP): 1.224

Product Information

• Purity: 95%