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

• ChemBase ID: 18429
• Molecular Formular: C7H4BrF3N2O3
• Molecular Mass: 301.0174696
• Monoisotopic Mass: 299.93573866
• SMILES: Nc1c(cc(cc1[N+](=O)[O-])OC(F)(F)F)Br
• Canonical SMILES: [O-][N+](=O)c1cc(cc(c1N)Br)OC(F)(F)F
• InChI: InChI=1S/C7H4BrF3N2O3/c8-4-1-3(16-7(9,10)11)2-5(6(4)12)13(14)15/h1-2H,12H2
• InChIKey: YIPBAKXAGVSSDF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-6-nitro-4-(trifluoromethoxy)aniline
• IUPAC Traditional name: 2-bromo-6-nitro-4-(trifluoromethoxy)aniline
• Synonyms: 2-Bromo-6-nitro-4-trifluoromethoxyaniline; 2-Bromo-4-(trifluoromethoxy)-6-nitroaniline; 2-Bromo-6-nitro-4-(trifluoromethoxy)aniline; 2-Bromo-6-nitro-alpha,alpha,alpha-trifluoro-p-anisidine; 4-Amino-3-bromo-5-nitro-alpha,alpha,alpha-trifluoroanisole; 2-Amino-3-bromo-5-(trifluoromethoxy)nitrobenzene

Database IDs

• CAS Number: 886499-21-4
• MDL Number: MFCD04039212
• PubChem SID: 160981736
• PubChem CID: 2782668

CALCULATED PROPERTIES

• Acid pKa: 14.252508
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.9341683
• LogD (pH = 7.4): 3.934168
• Log P: 3.9341683
• Molar Refractivity: 47.772 cm^3
• Polarizability: 18.871378 Å^3
• Polar Surface Area: 78.39 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 62-64°C

Safety Information

• Storage Warning: IRRITANT; Irritant/Light Sensitive/Keep Cold
• TSCA Listed: false

Product Information

• Purity: 98%