4-nitro-2-(trifluoromethyl)aniline

• ChemBase ID: 6979
• Molecular Formular: C7H5F3N2O2
• Molecular Mass: 206.1220096
• Monoisotopic Mass: 206.03031207
• SMILES: c1(c(ccc(c1)[N+](=O)[O-])N)C(F)(F)F
• Canonical SMILES: [O-][N+](=O)c1ccc(c(c1)C(F)(F)F)N
• InChI: InChI=1S/C7H5F3N2O2/c8-7(9,10)5-3-4(12(13)14)1-2-6(5)11/h1-3H,11H2
• InChIKey: HOTZLWVITTVZGY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-nitro-2-(trifluoromethyl)aniline
• IUPAC Traditional name: 4-nitro-2-(trifluoromethyl)aniline
• Synonyms: 4-Nitro-2-(trifluoromethyl)aniline; 2-Amino-5-nitrobenzotrifluoride; 4-Nitro-2-trifluoromethylaniline; 4-Nitro-2-(trifluoromethyl)aniline; 2-Amino-5-nitrobenzotrifluoride 98%; 2-Amino-5-nitrobenzotrifluoride; 4-Nitro-α,α,α-trifluoro-o-toluidine; 4-Nitro-2-(trifluoromethyl)aniline; 4-硝基-2-(三氟甲基)苯氨; 2-氨基-5-硝基三氟甲苯; 4-硝基-α,α,α-三氟邻甲苯胺; 4-硝基-2-三氟甲基苯胺

Database IDs

• CAS Number: 121-01-7
• EC Number: 204-443-2
• MDL Number: MFCD00007365
• Beilstein Number: 2121347
• PubChem SID: 24851771; 160970286
• PubChem CID: 67128

CALCULATED PROPERTIES

• Acid pKa: 16.458588
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.962152
• LogD (pH = 7.4): 1.9621525
• Log P: 1.9621525
• Molar Refractivity: 43.0526 cm^3
• Polarizability: 14.821541 Å^3
• Polar Surface Area: 69.16 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 90-92 °C; 90-92 °C(lit.); 90-92°C; 90-93°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: X; Irritant (Xi)
• UN Number: UN2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/21/22-36/37/38; 36/37/38
• Safety Statements: 26-36/37
• TSCA Listed: false; 否
• GHS Pictograms: GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H311-H302-H332-H315-H319-H335; H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P280H-P305+P351+P338-P309-P310
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥97.0% (GC); 97%; 98%
• Grade: technical
• Linear Formula: O2NC6H3(CF3)NH2

DETAILS

Sigma Aldrich - 196576

Packaging
5 g in glass bottle