2-nitro-N-(propan-2-yl)-4-(trifluoromethyl)aniline

• ChemBase ID: 9951
• Molecular Formular: C10H11F3N2O2
• Molecular Mass: 248.2017496
• Monoisotopic Mass: 248.07726226
• SMILES: c1cc(c(cc1C(F)(F)F)[N+](=O)[O-])NC(C)C
• Canonical SMILES: CC(Nc1ccc(cc1[N+](=O)[O-])C(F)(F)F)C
• InChI: InChI=1S/C10H11F3N2O2/c1-6(2)14-8-4-3-7(10(11,12)13)5-9(8)15(16)17/h3-6,14H,1-2H3
• InChIKey: KUROZHKSHLAXMC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-nitro-N-(propan-2-yl)-4-(trifluoromethyl)aniline
• IUPAC Traditional name: N-isopropyl-2-nitro-4-(trifluoromethyl)aniline
• Synonyms: 4-Isopropylamino-3-nitrobenzotrifluoride; N1-isopropyl-2-nitro-4-(trifluoromethyl)aniline; 4-(Isopropylamino)-3-nitrobenzotrifluoride 97%

Database IDs

• CAS Number: 175277-90-4
• MDL Number: MFCD00085098
• PubChem SID: 160973258
• PubChem CID: 2775213

CALCULATED PROPERTIES

• Acid pKa: 13.217399
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.6872396
• LogD (pH = 7.4): 3.6872396
• Log P: 3.6872396
• Molar Refractivity: 58.7176 cm^3
• Polarizability: 20.15669 Å^3
• Polar Surface Area: 57.85 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 103-105°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 97%