2,5-bis(trifluoromethyl)aniline

• ChemBase ID: 9542
• Molecular Formular: C8H5F6N
• Molecular Mass: 229.1224192
• Monoisotopic Mass: 229.03261849
• SMILES: C(F)(F)(F)c1cc(N)c(cc1)C(F)(F)F
• Canonical SMILES: Nc1cc(ccc1C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C8H5F6N/c9-7(10,11)4-1-2-5(6(15)3-4)8(12,13)14/h1-3H,15H2
• InChIKey: XWMVIJUAZAEWIE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5-bis(trifluoromethyl)aniline
• IUPAC Traditional name: 2,5-bis(trifluoromethyl)aniline
• Synonyms: 2,5-ditrifluoromethylaniline; α,α,α,α',α',α'-Hexafluoro-2,5-xylidine; 2,5-Bis(trifluoromethyl)benzenamine; 2,5-Di(trifluoromethyl)aniline; 1-Amino-2,5-bis(trifluoromethyl)benzene; 2,5-Bis(trifluoromethyl)aniline 98%; 2,5-Bis(trifluoromethyl)aniline; 2,5-Bis(trifluoromethyl)aniline; 2,5-二(三氟甲基)苯胺; 2,5-双(三氟甲基)苯胺

Database IDs

• CAS Number: 328-93-8
• MDL Number: MFCD00074940
• Beilstein Number: 2653046
• PubChem SID: 160972849; 24859973; 24849219
• PubChem CID: 719818

CALCULATED PROPERTIES

• Acid pKa: 19.955044
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.8999841
• LogD (pH = 7.4): 2.9000163
• Log P: 2.9000168
• Molar Refractivity: 42.7058 cm^3
• Polarizability: 14.363095 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 70-71 °C/15 mmHg(lit.); 70-71°C/15mm; 70-71°C/15mm
• Flash Point: 159.8 °F; 71 °C; 71°C; 71°C(159°F)
• Density: 1.467; 1.467 g/mL at 25 °C(lit.)
• Refractive Index: 1.432; 1.4338; n20/D 1.432(lit.); n20/D 1.433

Safety Information

• Storage Warning: Harmful/Irritant/Light Sensitive/Keep Cold; TOXIC
• European Hazard Symbols: X; Harmful (Xn)
• UN Number: UN2810
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/21/22-33-36/38; 20/21/22-36/37/38
• Safety Statements: 26-36/37; 26-36/37/39-45
• TSCA Listed: false; 否
• GHS Pictograms: GHS06; GHS07; GHS08
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H315-H319-H332-H335; H331-H302-H312-H315-H319-H373-H227
• GHS Precautionary statements: P210-P260-P305+P351+P338-P302+P352-P405-P501A; P261-P280-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: ≥98.0% (GC); 97%; 98%; 99%
• Grade: purum
• Linear Formula: (CF3)2C6H3NH2

DETAILS

Sigma Aldrich - 331546

Packaging
1, 5 g in glass bottle

Toronto Research Chemicals - B585490

2,5-Bis(trifluoromethyl)aniline is a haloalkul substituted aniline used in the preparation of anti-benign prostatic hyperplasia drug, Dutasteride (D735000).

REFERENCES

• Liang, Y. et al.: Jil. Dax. Xueb. Lixeub., 45, 1035 (2007)