2-amino-2-(5-bromo-2-fluorophenyl)acetonitrile hydrochloride

• ChemBase ID: 267717
• Molecular Formular: C8H7BrClFN2
• Molecular Mass: 265.5099832
• Monoisotopic Mass: 263.94651613
• SMILES: c1(c(ccc(c1)Br)F)C(C#N)N.Cl
• Canonical SMILES: NC(c1cc(Br)ccc1F)C#N.Cl
• InChI: InChI=1S/C8H6BrFN2.ClH/c9-5-1-2-7(10)6(3-5)8(12)4-11;/h1-3,8H,12H2;1H
• InChIKey: MFAHZTFSPSNZFW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-2-(5-bromo-2-fluorophenyl)acetonitrile hydrochloride
• IUPAC Traditional name: 2-amino-2-(5-bromo-2-fluorophenyl)acetonitrile hydrochloride
• Synonyms: 2-amino-2-(5-bromo-2-fluorophenyl)acetonitrile hydrochloride

Database IDs

• MDL Number: MFCD16547625
• PubChem SID: 164323627
• PubChem CID: 47003092

CALCULATED PROPERTIES

• Acid pKa: 13.754829
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.4682536
• LogD (pH = 7.4): 1.7531748
• Log P: 1.7583573
• Molar Refractivity: 47.1798 cm^3
• Polarizability: 17.989954 Å^3
• Polar Surface Area: 49.81 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 182 - 184°C
• Hydrophobicity(logP): 1.367

Product Information

• Purity: 95%