N,N-dimethyl-2-nitro-4-(trifluoromethyl)aniline

• ChemBase ID: 8554
• Molecular Formular: C9H9F3N2O2
• Molecular Mass: 234.1751696
• Monoisotopic Mass: 234.0616122
• SMILES: c1c(c(cc(c1)C(F)(F)F)[N+](=O)[O-])N(C)C
• Canonical SMILES: [O-][N+](=O)c1cc(ccc1N(C)C)C(F)(F)F
• InChI: InChI=1S/C9H9F3N2O2/c1-13(2)7-4-3-6(9(10,11)12)5-8(7)14(15)16/h3-5H,1-2H3
• InChIKey: FDGCMYGPTQRTMZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N-dimethyl-2-nitro-4-(trifluoromethyl)aniline
• IUPAC Traditional name: N,N-dimethyl-2-nitro-4-(trifluoromethyl)aniline
• Synonyms: 4-(Dimethylamino)-3-nitrobenzotrifluoride 97%; 4-Dimethylamino-3-nitrobenzotrifluoride

Database IDs

• CAS Number: 40700-38-7
• MDL Number: MFCD00236670
• PubChem SID: 160971861
• PubChem CID: 2737105

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.8991153
• LogD (pH = 7.4): 2.8991222
• Log P: 2.8991222
• Molar Refractivity: 53.785 cm^3
• Polarizability: 18.369024 Å^3
• Polar Surface Area: 49.06 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant; IRRITANT, IRRITANT-HARMFUL
• TSCA Listed: false

Product Information

• Purity: 97%