2-amino-2-(3-bromophenyl)ethan-1-ol hydrochloride

• ChemBase ID: 240293
• Molecular Formular: C8H11BrClNO
• Molecular Mass: 252.53604
• Monoisotopic Mass: 250.97125366
• SMILES: c1(cc(Br)ccc1)C(N)CO.Cl
• Canonical SMILES: OCC(c1cccc(c1)Br)N.Cl
• InChI: InChI=1S/C8H10BrNO.ClH/c9-7-3-1-2-6(4-7)8(10)5-11;/h1-4,8,11H,5,10H2;1H
• InChIKey: MIVIGGHRMIPLJI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-2-(3-bromophenyl)ethan-1-ol hydrochloride
• IUPAC Traditional name: 2-amino-2-(3-bromophenyl)ethanol hydrochloride
• Synonyms: 2-amino-2-(3-bromophenyl)ethan-1-ol hydrochloride

Database IDs

• MDL Number: MFCD22392105
• PubChem SID: 164296203
• PubChem CID: 71756516

CALCULATED PROPERTIES

• Acid pKa: 15.0181
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.6821833
• LogD (pH = 7.4): -0.4115035
• Log P: 1.2374319
• Molar Refractivity: 48.1167 cm^3
• Polarizability: 18.934805 Å^3
• Polar Surface Area: 46.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 220 - 222°C
• Hydrophobicity(logP): 1.056

Product Information

• Purity: 95%