4-bromo-2-nitro-6-(trifluoromethyl)aniline

• ChemBase ID: 68594
• Molecular Formular: C7H4BrF3N2O2
• Molecular Mass: 285.0180696
• Monoisotopic Mass: 283.94082404
• SMILES: Nc1c(cc(cc1C(F)(F)F)Br)[N+](=O)[O-]
• Canonical SMILES: Brc1cc([N+](=O)[O-])c(c(c1)C(F)(F)F)N
• InChI: InChI=1S/C7H4BrF3N2O2/c8-3-1-4(7(9,10)11)6(12)5(2-3)13(14)15/h1-2H,12H2
• InChIKey: JWIAFKYOENFPNQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-2-nitro-6-(trifluoromethyl)aniline
• IUPAC Traditional name: 4-bromo-2-nitro-6-(trifluoromethyl)aniline
• Synonyms: 4-Bromo-2-nitro-6-(trifluoromethyl)aniline

Database IDs

• CAS Number: 157026-18-1
• MDL Number: MFCD09835318
• PubChem SID: 162034324
• PubChem CID: 10850672

CALCULATED PROPERTIES

• Acid pKa: 13.347499
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.3809052
• LogD (pH = 7.4): 3.3809047
• Log P: 3.3809052
• Molar Refractivity: 50.6754 cm^3
• Polarizability: 18.045322 Å^3
• Polar Surface Area: 69.16 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 97%