2-nitro-4-(trifluoromethoxy)aniline

• ChemBase ID: 6617
• Molecular Formular: C7H5F3N2O3
• Molecular Mass: 222.1214096
• Monoisotopic Mass: 222.02522669
• SMILES: c1c(cc(c(c1)N)[N+](=O)[O-])OC(F)(F)F
• Canonical SMILES: [O-][N+](=O)c1cc(ccc1N)OC(F)(F)F
• InChI: InChI=1S/C7H5F3N2O3/c8-7(9,10)15-4-1-2-5(11)6(3-4)12(13)14/h1-3H,11H2
• InChIKey: YCGFVAPIBALHRT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-nitro-4-(trifluoromethoxy)aniline
• IUPAC Traditional name: 2-nitro-4-(trifluoromethoxy)aniline
• Synonyms: 2-Nitro-4-(trifluoromethoxy)aniline; 2-Nitro-4-trifluoromethoxyaniline; 2-Amino-5-(trifluoromethoxy)nitrobenzene; 4-Amino-3-nitro-alpha,alpha,alpha-trifluoroanisole; 2-Nitro-4-(trifluoromethoxy)aniline 97%

Database IDs

• CAS Number: 2267-23-4
• MDL Number: MFCD00042326
• PubChem SID: 160969924
• PubChem CID: 2775772

CALCULATED PROPERTIES

• Acid pKa: 15.939253
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.1654131
• LogD (pH = 7.4): 3.1654155
• Log P: 3.1654155
• Molar Refractivity: 40.1492 cm^3
• Polarizability: 15.634832 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: TOXIC; Toxic/Harmful/Keep Cold
• TSCA Listed: false

Product Information

• Purity: 95%; 97%