2,6-dinitro-4-(trifluoromethyl)aniline

• ChemBase ID: 11762
• Molecular Formular: C7H4F3N3O4
• Molecular Mass: 251.1195696
• Monoisotopic Mass: 251.01539028
• SMILES: c1(c(c(cc(c1)C(F)(F)F)[N+](=O)[O-])N)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1cc(cc(c1N)[N+](=O)[O-])C(F)(F)F
• InChI: InChI=1S/C7H4F3N3O4/c8-7(9,10)3-1-4(12(14)15)6(11)5(2-3)13(16)17/h1-2H,11H2
• InChIKey: VACNDKUQVLNNLD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-dinitro-4-(trifluoromethyl)aniline
• IUPAC Traditional name: 2,6-dinitro-4-(trifluoromethyl)aniline
• Synonyms: 2,6-Dinitro-4-(trifluoromethyl)aniline; 4-Amino-3,5-dinitrobenzotrifluoride; 2,6-Dinitro-4-(trifluoromethyl)aniline; 4-Amino-3,5-dinitrobenzotrifluoride; 4-氨基-3,5-二硝基三氟甲苯

Database IDs

• CAS Number: 445-66-9
• MDL Number: MFCD00024260
• PubChem SID: 24879619; 160975069
• PubChem CID: 9936

CALCULATED PROPERTIES

• Acid pKa: 11.191739
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.2021358
• LogD (pH = 7.4): 3.2020707
• Log P: 3.2021368
• Molar Refractivity: 51.3815 cm^3
• Polarizability: 17.019125 Å^3
• Polar Surface Area: 117.66 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 142 - 145 °C; 142-144°C; 142-145°C; 144-149 °C(lit.)

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• TSCA Listed: false
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: >95%; 97%; 98%
• Linear Formula: H2NC6H2(NO2)2CF3

DETAILS

Sigma Aldrich - 559520

Packaging
5 g in glass bottle