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

• ChemBase ID: 287429
• Molecular Formular: C8H11BrClN
• Molecular Mass: 236.53664
• Monoisotopic Mass: 234.97633904
• SMILES: NCCc1ccc(Br)cc1.Cl
• Canonical SMILES: NCCc1ccc(cc1)Br.Cl
• InChI: InChI=1S/C8H10BrN.ClH/c9-8-3-1-7(2-4-8)5-6-10;/h1-4H,5-6,10H2;1H
• InChIKey: ZHAWIPAHUYMLDV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-bromophenyl)ethan-1-amine hydrochloride
• IUPAC Traditional name: 2-(4-bromophenyl)ethanamine hydrochloride
• Synonyms: 2-(4-Bromophenyl)ethylamine hydrochloride

Database IDs

• CAS Number: 39260-89-4
• PubChem SID: 180672960
• PubChem CID: 19703973

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.8530176
• LogD (pH = 7.4): -0.14175858
• Log P: 2.156428
• Molar Refractivity: 46.9092 cm^3
• Polarizability: 18.181942 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%