1-(4-bromophenyl)propan-2-amine hydrochloride

• ChemBase ID: 258418
• Molecular Formular: C9H13BrClN
• Molecular Mass: 250.56322
• Monoisotopic Mass: 248.9919891
• SMILES: c1(Br)ccc(CC(N)C)cc1.Cl
• Canonical SMILES: CC(Cc1ccc(cc1)Br)N.Cl
• InChI: InChI=1S/C9H12BrN.ClH/c1-7(11)6-8-2-4-9(10)5-3-8;/h2-5,7H,6,11H2,1H3;1H
• InChIKey: BPCNYQPDJBGATO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11811763
• PubChem SID: 164314328
• PubChem CID: 13358287

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.4457938
• LogD (pH = 7.4): 0.10293654
• Log P: 2.573003
• Molar Refractivity: 51.328 cm^3
• Polarizability: 20.007141 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 171 - 173°C
• Hydrophobicity(logP): 2.605

Product Information

• Purity: 95%