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

• ChemBase ID: 100187
• Molecular Formular: C7H4BrF3N2O3
• Molecular Mass: 301.0174696
• Monoisotopic Mass: 299.93573866
• SMILES: Nc1c(cc(cc1OC(F)(F)F)Br)[N+](=O)[O-]
• Canonical SMILES: Brc1cc(OC(F)(F)F)c(c(c1)[N+](=O)[O-])N
• InChI: InChI=1S/C7H4BrF3N2O3/c8-3-1-4(13(14)15)6(12)5(2-3)16-7(9,10)11/h1-2H,12H2
• InChIKey: DKXIIWNBIVXFTO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1257535-31-1
• MDL Number: MFCD16628052
• PubChem SID: 162086430
• PubChem CID: 51342058

CALCULATED PROPERTIES

• Acid pKa: 13.369805
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.9341683
• LogD (pH = 7.4): 3.9341679
• Log P: 3.9341683
• Molar Refractivity: 48.7762 cm^3
• Polarizability: 18.869051 Å^3
• Polar Surface Area: 81.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 125-130°C

Safety Information

• Storage Warning: Toxic/Harmful/Keep Cold/Light Sensitive