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

• ChemBase ID: 259307
• Molecular Formular: C8H7BrN2
• Molecular Mass: 211.05858
• Monoisotopic Mass: 209.97926023
• SMILES: c1(C(C#N)N)c(Br)cccc1
• Canonical SMILES: N#CC(c1ccccc1Br)N
• InChI: InChI=1S/C8H7BrN2/c9-7-4-2-1-3-6(7)8(11)5-10/h1-4,8H,11H2
• InChIKey: OMPSUGJUNFVJEH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09936304
• PubChem SID: 164315217
• PubChem CID: 18364026

CALCULATED PROPERTIES

• Acid pKa: 15.210187
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.1544331
• LogD (pH = 7.4): 1.6054128
• Log P: 1.6156553
• Molar Refractivity: 46.9634 cm^3
• Polarizability: 18.15819 Å^3
• Polar Surface Area: 49.81 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.224

Product Information

• Purity: 95%