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

• ChemBase ID: 7898
• Molecular Formular: C8H11Br2N
• Molecular Mass: 280.98764
• Monoisotopic Mass: 278.92582336
• SMILES: c1c(ccc(c1)CCN)Br.Br
• Canonical SMILES: NCCc1ccc(cc1)Br.Br
• InChI: InChI=1S/C8H10BrN.BrH/c9-8-3-1-7(2-4-8)5-6-10;/h1-4H,5-6,10H2;1H
• InChIKey: IUWPMHYAMOUYKQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-bromophenyl)ethan-1-amine hydrobromide
• IUPAC Traditional name: 2-(4-bromophenyl)ethanamine hydrobromide
• Synonyms: 4-Bromophenethylamine hydrobromide; 2-(4-BroMophenyl)ethanaMine hydrobroMide

Database IDs

• CAS Number: 206559-45-7
• MDL Number: MFCD00060723
• PubChem SID: 160971205
• PubChem CID: 2757090

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

Physical Property

• Melting Point: 272-274°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%