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

• ChemBase ID: 93885
• Molecular Formular: C8H7F3N2O3
• Molecular Mass: 236.1479896
• Monoisotopic Mass: 236.04087675
• SMILES: Nc1c(cc(cc1[N+](=O)[O-])OC(F)(F)F)C
• Canonical SMILES: [O-][N+](=O)c1cc(cc(c1N)C)OC(F)(F)F
• InChI: InChI=1S/C8H7F3N2O3/c1-4-2-5(16-8(9,10)11)3-6(7(4)12)13(14)15/h2-3H,12H2,1H3
• InChIKey: RKOREZRSQWTGLZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-6-nitro-4-(trifluoromethoxy)aniline
• IUPAC Traditional name: 2-methyl-6-nitro-4-(trifluoromethoxy)aniline
• Synonyms: 2-Methyl-6-nitro-4-(trifluoromethoxy)aniline; 2-Amino-3-methyl-5-(trifluoromethoxy)nitrobenzene

Database IDs

• MDL Number: MFCD07368730
• PubChem SID: 162080540
• PubChem CID: 2783317

CALCULATED PROPERTIES

• Acid pKa: 16.509745
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.6788363
• LogD (pH = 7.4): 3.678837
• Log P: 3.678837
• Molar Refractivity: 46.1946 cm^3
• Polarizability: 17.332428 Å^3
• Polar Surface Area: 81.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant