2-(4-bromophenyl)propan-2-amine hydrochloride

• ChemBase ID: 257793
• Molecular Formular: C9H13BrClN
• Molecular Mass: 250.56322
• Monoisotopic Mass: 248.9919891
• SMILES: C(c1ccc(cc1)Br)(N)(C)C.Cl
• Canonical SMILES: CC(c1ccc(cc1)Br)(N)C.Cl
• InChI: InChI=1S/C9H12BrN.ClH/c1-9(2,11)7-3-5-8(10)6-4-7;/h3-6H,11H2,1-2H3;1H
• InChIKey: KMJLJHXKDTUCRP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-bromophenyl)propan-2-amine hydrochloride
• IUPAC Traditional name: 2-(4-bromophenyl)propan-2-amine hydrochloride
• Synonyms: 1-(4-bromophenyl)-1-methylethylamine hydrochloride

Database IDs

• CAS Number: 17797-12-5
• MDL Number: MFCD11505546
• PubChem SID: 164313703
• PubChem CID: 42956122

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.4508116
• LogD (pH = 7.4): 0.15865505
• Log P: 2.5649185
• Molar Refractivity: 51.2112 cm^3
• Polarizability: 20.076935 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 266 - 268°C
• Hydrophobicity(logP): 2.665

Product Information

• Purity: 95%