2-amino-2-(3-bromophenyl)acetonitrile hydrochloride

• ChemBase ID: 245025
• Molecular Formular: C8H8BrClN2
• Molecular Mass: 247.51952
• Monoisotopic Mass: 245.95593795
• SMILES: N#CC(c1cc(Br)ccc1)N.Cl
• Canonical SMILES: N#CC(c1cccc(c1)Br)N.Cl
• InChI: InChI=1S/C8H7BrN2.ClH/c9-7-3-1-2-6(4-7)8(11)5-10;/h1-4,8H,11H2;1H
• InChIKey: BYUVTNZFZBMQMX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-2-(3-bromophenyl)acetonitrile hydrochloride
• IUPAC Traditional name: 2-amino-2-(3-bromophenyl)acetonitrile hydrochloride
• Synonyms: 2-amino-2-(3-bromophenyl)acetonitrile hydrochloride

Database IDs

• MDL Number: MFCD16295331
• PubChem SID: 164300935
• PubChem CID: 17979643

CALCULATED PROPERTIES

• Acid pKa: 15.658687
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.0763927
• LogD (pH = 7.4): 1.6023717
• Log P: 1.6156553
• Molar Refractivity: 46.9634 cm^3
• Polarizability: 18.157282 Å^3
• Polar Surface Area: 49.81 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 171 - 173°C
• Hydrophobicity(logP): 1.224

Product Information

• Purity: 95%