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328-93-8 molecular structure
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2,5-bis(trifluoromethyl)aniline

ChemBase ID: 9542
Molecular Formular: C8H5F6N
Molecular Mass: 229.1224192
Monoisotopic Mass: 229.03261849
SMILES and InChIs

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

Cite this record

CBID:9542 http://www.chembase.cn/molecule-9542.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
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
CAS Number
328-93-8
MDL Number
MFCD00074940
Beilstein Number
2653046
PubChem SID
160972849
24859973
24849219
PubChem CID
719818

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 19.955044  H Acceptors
H Donor LogD (pH = 5.5) 2.8999841 
LogD (pH = 7.4) 2.9000163  Log P 2.9000168 
Molar Refractivity 42.7058 cm3 Polarizability 14.363095 Å3
Polar Surface Area 26.02 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Boiling Point
70-71 °C/15 mmHg(lit.) expand Show data source
70-71°C/15mm expand Show data source
70-71°C/15mm expand Show data source
Flash Point
159.8 °F expand Show data source
71 °C expand Show data source
71°C expand Show data source
71°C(159°F) expand Show data source
Density
1.467 expand Show data source
1.467 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
1.432 expand Show data source
1.4338 expand Show data source
n20/D 1.432(lit.) expand Show data source
n20/D 1.433 expand Show data source
Storage Warning
Harmful/Irritant/Light Sensitive/Keep Cold expand Show data source
TOXIC expand Show data source
European Hazard Symbols
X expand Show data source
Harmful Harmful (Xn) expand Show data source
UN Number
UN2810 expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Hazard Class
6.1 expand Show data source
Packing Group
III expand Show data source
Risk Statements
20/21/22-33-36/38 expand Show data source
20/21/22-36/37/38 expand Show data source
Safety Statements
26-36/37 expand Show data source
26-36/37/39-45 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
GHS Pictograms
GHS06 expand Show data source
GHS07 expand Show data source
GHS08 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H302-H312-H315-H319-H332-H335 expand Show data source
H331-H302-H312-H315-H319-H373-H227 expand Show data source
GHS Precautionary statements
P210-P260-P305+P351+P338-P302+P352-P405-P501A expand Show data source
P261-P280-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter expand Show data source
Purity
≥98.0% (GC) expand Show data source
97% expand Show data source
98% expand Show data source
99% expand Show data source
Grade
purum expand Show data source
Certificate of Analysis
Download expand Show data source
Linear Formula
(CF3)2C6H3NH2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich TRC TRC
Sigma Aldrich - 331546 external link
Packaging
1, 5 g in glass bottle
Toronto Research Chemicals - B585490 external link
2,5-Bis(trifluoromethyl)aniline is a haloalkul substituted aniline used in the preparation of anti-benign prostatic hyperplasia drug, Dutasteride (D735000).

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Liang, Y. et al.: Jil. Dax. Xueb. Lixeub., 45, 1035 (2007)
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PATENTS

PATENTS

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INTERNET

INTERNET

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