2-amino-1-(2-bromophenyl)ethan-1-one hydrochloride

• ChemBase ID: 84974
• Molecular Formular: C8H9BrClNO
• Molecular Mass: 250.52016
• Monoisotopic Mass: 248.95560359
• SMILES: NCC(=O)c1c(cccc1)Br.Cl
• Canonical SMILES: NCC(=O)c1ccccc1Br.Cl
• InChI: InChI=1S/C8H8BrNO.ClH/c9-7-4-2-1-3-6(7)8(11)5-10;/h1-4H,5,10H2;1H
• InChIKey: YVZQJMQJDJGXJK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-1-(2-bromophenyl)ethan-1-one hydrochloride
• IUPAC Traditional name: 2-amino-1-(2-bromophenyl)ethanone hydrochloride
• Synonyms: alpha-Amino-2'-bromoacetophenone hydrochloride; 2-Bromophenacylamine hydrochloride; 2-amino-1-(2-bromophenyl)ethan-1-one hydrochloride

Database IDs

• MDL Number: MFCD09787500
• PubChem SID: 162072090
• PubChem CID: 44118826

CALCULATED PROPERTIES

• Acid pKa: 17.860823
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.35614347
• LogD (pH = 7.4): 1.1450676
• Log P: 1.3755162
• Molar Refractivity: 47.4433 cm^3
• Polarizability: 18.38794 Å^3
• Polar Surface Area: 43.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 183 - 185°C
• Hydrophobicity(logP): 1.214

Product Information

• Purity: 95%