2-(2-bromo-4-nitrophenyl)ethan-1-amine hydrochloride

• ChemBase ID: 238635
• Molecular Formular: C8H10BrClN2O2
• Molecular Mass: 281.5342
• Monoisotopic Mass: 279.96141725
• SMILES: [N+](=O)(c1cc(c(cc1)CCN)Br)[O-].Cl
• Canonical SMILES: NCCc1ccc(cc1Br)[N+](=O)[O-].Cl
• InChI: InChI=1S/C8H9BrN2O2.ClH/c9-8-5-7(11(12)13)2-1-6(8)3-4-10;/h1-2,5H,3-4,10H2;1H
• InChIKey: MZRXOKHFGMTVPM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-bromo-4-nitrophenyl)ethan-1-amine hydrochloride
• IUPAC Traditional name: 2-(2-bromo-4-nitrophenyl)ethanamine hydrochloride
• Synonyms: 2-(2-bromo-4-nitrophenyl)ethan-1-amine hydrochloride

Database IDs

• MDL Number: MFCD22375427
• PubChem SID: 164294545
• PubChem CID: 71756207

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.9038164
• LogD (pH = 7.4): -0.07856446
• Log P: 2.0964122
• Molar Refractivity: 54.2339 cm^3
• Polarizability: 20.232761 Å^3
• Polar Surface Area: 71.84 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.039

Product Information

• Purity: 95%