2-nitro-4-(trifluoromethyl)aniline

• ChemBase ID: 6981
• Molecular Formular: C7H5F3N2O2
• Molecular Mass: 206.1220096
• Monoisotopic Mass: 206.03031207
• SMILES: c1(cc(c(cc1)N)[N+](=O)[O-])C(F)(F)F
• Canonical SMILES: [O-][N+](=O)c1cc(ccc1N)C(F)(F)F
• InChI: InChI=1S/C7H5F3N2O2/c8-7(9,10)4-1-2-5(11)6(3-4)12(13)14/h1-3H,11H2
• InChIKey: ATXBGHLILIABGX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-nitro-4-(trifluoromethyl)aniline
• IUPAC Traditional name: 2-nitro-4-(trifluoromethyl)aniline
• Synonyms: 2-Nitro-α,α,α-trifluoro-p-toluidine; 4-Amino-3-nitrobenzotrifluoride; 2-Nitro-4-(trifluoromethyl)aniline; 4-Amino-3-nitrobenzotrifluoride; 2-Nitro-4-trifluoromethylaniline; 4-Amino-3-nitrobenzotrifluorideine; 2-Nitro-4-(trifluoromethyl)aniline; 4-Amino-3-nitrobenzotrifluoride 98%; 2-nitro-4-(trifluoromethyl)aniline; 2-硝基-α,α,α-三氟对甲苯胺; 4-氨基-3-硝基三氟甲苯; 2-硝基-4-三氟甲基苯胺; 2-硝基-4-(三氟甲)苯胺

Database IDs

• CAS Number: 400-98-6
• EC Number: 206-926-3
• MDL Number: MFCD00007155
• Beilstein Number: 650808
• PubChem SID: 160970288; 24891146
• PubChem CID: 67865

CALCULATED PROPERTIES

• Acid pKa: 14.983917
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.6121519
• LogD (pH = 7.4): 2.6121526
• Log P: 2.6121526
• Molar Refractivity: 43.0526 cm^3
• Polarizability: 14.823151 Å^3
• Polar Surface Area: 69.16 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 105-106 °C(lit.); 105-106°C; 105-109°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: X; Harmful (Xn)
• UN Number: UN2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/21/22-36/37/38
• Safety Statements: 26-36/37
• TSCA Listed: false; 是
• GHS Pictograms: GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H315-H319-H332-H335; H311-H302-H332-H315-H319-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338; P280H-P305+P351+P338-P309-P310
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%; 98%
• Linear Formula: O2NC6H3(CF3)NH2

DETAILS

Sigma Aldrich - A68602

Packaging
25, 100 g in glass bottle