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393-11-3 molecular structure
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4-nitro-3-(trifluoromethyl)aniline

ChemBase ID: 6980
Molecular Formular: C7H5F3N2O2
Molecular Mass: 206.1220096
Monoisotopic Mass: 206.03031207
SMILES and InChIs

SMILES:
FC(F)(F)c1c([N+](=O)[O-])ccc(c1)N
Canonical SMILES:
Nc1ccc(c(c1)C(F)(F)F)[N+](=O)[O-]
InChI:
InChI=1S/C7H5F3N2O2/c8-7(9,10)5-3-4(11)1-2-6(5)12(13)14/h1-3H,11H2
InChIKey:
UTKUVRNVYFTEHF-UHFFFAOYSA-N

Cite this record

CBID:6980 http://www.chembase.cn/molecule-6980.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-nitro-3-(trifluoromethyl)aniline
IUPAC Traditional name
4-nitro-3-(trifluoromethyl)aniline
Synonyms
5-Amino-2-nitrobenzotrifluoride
4-Nitro-α,α,α-trifluoro-m-toluidine
5-Amino-2-nitrobenzotrifluoride
4-Nitro-3-(trifluoromethyl)aniline
4-Nitro-3-(trifluoromethyl)aniline
5-Amino-2-nitrobenzotrifluoride 98%
4-nitro-3-(trifluoromethyl)aniline
4-Nitro-3-(trifluoromethyl)benzenamine
3-Trifluoromethyl-4-nitroaniline
NSC 10323
α,α,α-Trifluoro-4-nitro-m-toluidine
FLU-1
4-Nitro-3-(trifluoromethyl)aniline (FLU-1)
4-硝基-α,α,α-三氟间甲苯胺
5-氨基-2-硝基三氟甲苯
4-硝基-3-三氟甲基苯胺
4-硝基-3-(三氟甲)苯胺
CAS Number
393-11-3
EC Number
206-884-6
MDL Number
MFCD00014717
Beilstein Number
2650702
PubChem SID
24891149
160970287
24846229
PubChem CID
94955

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.9621472  LogD (pH = 7.4) 1.9621525 
Log P 1.9621525  Molar Refractivity 43.0526 cm3
Polarizability 14.821788 Å3 Polar Surface Area 69.16 Å2
Rotatable Bonds Lipinski's Rule of Five true 
Acid pKa 19.427467 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
DMSO expand Show data source
Methanol expand Show data source
Apperance
Yellow Solid expand Show data source
Melting Point
125°C expand Show data source
125-128°C expand Show data source
125-129 °C expand Show data source
125-129 °C(lit.) expand Show data source
126-128°C expand Show data source
127-129°C expand Show data source
129 - 131°C expand Show data source
Hydrophobicity(logP)
2.312 expand Show data source
Storage Condition
Refrigerator expand Show data source
Storage Warning
Irritant expand Show data source
IRRITANT-HARMFUL expand Show data source
European Hazard Symbols
X expand Show data source
Irritant Irritant (Xi) expand Show data source
UN Number
UN2811 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
2 expand Show data source
Hazard Class
6.1 expand Show data source
Packing Group
III expand Show data source
Risk Statements
20/21/22-36/37/38 expand Show data source
36/37/38 expand Show data source
Safety Statements
26-36 expand Show data source
26-36/37 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
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H311-H302-H332-H315-H319-H335 expand Show data source
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
P280H-P305+P351+P338-P309-P310 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
≥98.0% (GC/NT) expand Show data source
95% expand Show data source
98% expand Show data source
Grade
purum expand Show data source
Certificate of Analysis
Download expand Show data source
Linear Formula
O2NC6H3(CF3)NH2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich TRC TRC
Sigma Aldrich - A68807 external link
Packaging
5 g in glass bottle
Toronto Research Chemicals - N587400 external link
4-Nitro-3-(trifluoromethyl)aniline is a metabolite of Flutamide (F598850) (FLU-1 or M2).

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Katchen, B., et al.: J. Clin. Endocrinol. Metab., 41, 373 (1975)
  • • Fau, D., et al.: J. Pharmacol. Exp. Ther., 269, 954 (1975)
  • • Anzenbacher, P., et al.: Drug Metab. Dispos., 30, 100 (1975)
  • • Norlin, M., et al.: J. Lipid Res., 43, 721 (1975)
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PATENTS

PATENTS

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INTERNET

INTERNET

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