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

• ChemBase ID: 98752
• Molecular Formular: C7H4BrF3N2O3
• Molecular Mass: 301.0174696
• Monoisotopic Mass: 299.93573866
• SMILES: Nc1cc(c(cc1[N+](=O)[O-])OC(F)(F)F)Br
• Canonical SMILES: Brc1cc(N)c(cc1OC(F)(F)F)[N+](=O)[O-]
• InChI: InChI=1S/C7H4BrF3N2O3/c8-3-1-4(12)5(13(14)15)2-6(3)16-7(9,10)11/h1-2H,12H2
• InChIKey: SXPYDXMWPDFJSH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-2-nitro-4-(trifluoromethoxy)aniline
• IUPAC Traditional name: 5-bromo-2-nitro-4-(trifluoromethoxy)aniline
• Synonyms: 2-Amino-4-bromo-5-(trifluoromethoxy)nitrobenzene; 4-Amino-2-bromo-5-nitro-alpha,alpha,alpha-trifluoroanisole; 5-Bromo-2-nitro-4-(trifluoromethoxy)aniline 98%

Database IDs

• CAS Number: 755030-18-3
• MDL Number: MFCD12756436
• PubChem SID: 162085121
• PubChem CID: 45933709

CALCULATED PROPERTIES

• Acid pKa: 15.877406
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.934168
• LogD (pH = 7.4): 3.9341683
• Log P: 3.9341683
• Molar Refractivity: 48.7762 cm^3
• Polarizability: 18.873182 Å^3
• Polar Surface Area: 81.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 91-96°C

Safety Information

• Storage Warning: Harmful