2,3,5,6-tetrafluoro-4-(trifluoromethyl)aniline

• ChemBase ID: 8067
• Molecular Formular: C7H2F7N
• Molecular Mass: 233.0863024
• Monoisotopic Mass: 233.00754661
• SMILES: c1(c(c(c(c(c1F)F)N)F)F)C(F)(F)F
• Canonical SMILES: Fc1c(N)c(F)c(c(c1F)C(F)(F)F)F
• InChI: InChI=1S/C7H2F7N/c8-2-1(7(12,13)14)3(9)5(11)6(15)4(2)10/h15H2
• InChIKey: FJOACTZFMHZHSC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3,5,6-tetrafluoro-4-(trifluoromethyl)aniline
• IUPAC Traditional name: 2,3,5,6-tetrafluoro-4-(trifluoromethyl)aniline
• Synonyms: 4-Amino-2,3,5,6-tetrafluorobenzotrifluoride; 2,3,5,6-Tetrafluoro-4-(trifluoromethyl)aniline; 2,3,5,6-Tetrafluoro-4-aminobenzotrifluoride; 2,3,5,6,α,α,α-Heptafluoro-p-toluidine; 2,3,5,6-Tetrafluoro-4-(trifluoromethyl)aniline; alpha,alpha,alpha,2,3,5,6-Heptafluoro-p-toluidine; 2,3,5,6-四氟-4-三氟甲基苯胺; 4-氨基-2,3,5,6-四氟三氟甲苯

Database IDs

• CAS Number: 651-83-2
• MDL Number: MFCD00091518
• Beilstein Number: 2657893
• PubChem SID: 160971374
• PubChem CID: 616257

CALCULATED PROPERTIES

• Acid pKa: 12.7139225
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.592976
• LogD (pH = 7.4): 2.5929742
• Log P: 2.592976
• Molar Refractivity: 37.5977 cm^3
• Polarizability: 12.631126 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 185-186°C; 185-187°C; 186 °C(lit.); 186°C
• Flash Point: 188.6 °F; 87 °C
• Density: 1.68; 1.680; 1.687 g/mL at 25 °C(lit.)
• Refractive Index: 1.4300; n20/D 1.431(lit.)

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: X; Irritant (Xi)
• UN Number: UN2810
• 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; 26-36/37
• TSCA Listed: false; 否
• GHS Pictograms: GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335; H331-H302-H312-H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 98%
• Linear Formula: CF3C6F4NH2