2-(5-bromo-2-methoxyphenyl)ethan-1-aminium bromide

• ChemBase ID: 295055
• Molecular Formular: C9H13Br2NO
• Molecular Mass: 311.01362
• Monoisotopic Mass: 308.93638804
• SMILES: COc1ccc(cc1CC[NH3+])Br.[Br-]
• Canonical SMILES: COc1ccc(cc1CC[NH3+])Br.[Br-]
• InChI: InChI=1S/C9H12BrNO.BrH/c1-12-9-3-2-8(10)6-7(9)4-5-11;/h2-3,6H,4-5,11H2,1H3;1H
• InChIKey: NWMRUSBUYMGDSC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-bromo-2-methoxyphenyl)ethan-1-aminium bromide
• IUPAC Traditional name: 2-(5-bromo-2-methoxyphenyl)ethanaminium bromide
• Synonyms: 5-Bromo-2-methoxyphenethylamine hydrobromide; 2-(5-Bromo-2-methoxyphenyl)ethylamine hydrobromide; 2-(5-溴-2-甲氧基苯基)乙胺氢溴化物

Database IDs

• CAS Number: 206559-44-6
• MDL Number: MFCD00238752
• PubChem SID: 180680586
• PubChem CID: 2735582

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -1.0051312
• LogD (pH = 7.4): -0.22130144
• Log P: 1.9987568
• Molar Refractivity: 64.6652 cm^3
• Polarizability: 20.691126 Å^3
• Polar Surface Area: 36.87 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 202-204°C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 98%