4-Nitro-3-(trifluormethyl)anilin
4-Nitro-3-(trifluoromethyl)aniline
Grundinformationen
- CAS
393-11-3- Standard-SMILES
Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1- InChIKey
UTKUVRNVYFTEHF-UHFFFAOYSA-N- Summenformel
- C7H5F3N2O2
- Durchschnittliche Molmasse
- 206,12 g/mol
- Monoisotopische Masse
- 206,03031189
Überblick
major metabolite of flutamide
Namen und Bezeichner
- Bevorzugter Name
- 4-Nitro-3-(trifluoromethyl)aniline
- IUPAC
- 4-nitro-3-(trifluoromethyl)aniline
- Lokaler Name
- 4-Nitro-3-(trifluormethyl)anilin
- Englischer Name
- 4-Nitro-3-trifluoromethyl aniline
- Summenformel
- C7H5F3N2O2
- Molmasse
- 206.12
Namen und Synonyme
4-Nitro-3-(trifluoromethyl)aniline393-11-34-Nitro-3-trifluoromethylaniline3-Trifluoromethyl-4-nitroanilideDTXSID7057731NSC-1032315YY91105IDTXCID8031520RefChem:5258703-TFM-4-NA206-884-65-Amino-2-nitrobenzotrifluoride
Weitere Namen anzeigen
FlutaMide Related CoMpound AFLU-14-Nitro-α,α,αTIMTEC-BB SBB006652Flutamide Impurity ANilutamide Impurity 3Nilutamide impurity B CRSLinagliptin Impurity CD10103
4-Nitro-3-trifluoromethyl aniline3-trifluoromethyl-4-nitroanilineBenzenamine, 4-nitro-3-(trifluoromethyl)-3-amino-6-nitrobenzotrifluoride2-nitro-5-amino benzotrifluoride4-NITRO-3-(TRIFLUOROMETHYL)BENZENAMINEFlutamide EP Impurity A4-Nitro-3-(trifluoromethyl)aniline (FLU-1)
Datenbank-Bezeichner
- CAS
393-11-3- PubChem CID
- 94955
- DTXSID
DTXSID7057731- ChEMBL
CHEMBL3186805- UNII
- 15YY91105I
- EC Number
- 206-884-6
- Nikkaji
- J213.625B
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 2,5
- Polarare Oberfläche (TPSA)
- 71,8 Ų
- H-Brücken-Donoren
- 1
- H-Brücken-Akzeptoren
- 6
- Frei drehbare Bindungen
- 0
- Schwere Atome
- 14
- Formalladung
- 0
- Komplexität
- 226
Experimentelle und physikochemische Eigenschaften
PFASPFAS -> PFAS identified in REACH Regulation EC No. 1272/2008
Physikochemische Eigenschaften
- Schmelzpunkt
- 125 · 125-129 °C (lit.)
- Siedepunkt
- 326.4 · 326.4±42.0 °C(Predicted)
- Dichte
- 1.4711 · 1.4711 (estimate)
- storage temp.
- 2 · 2-8°C
- Löslichkeit
- DMSO (Slightly), Methanol (Slightly)
- Aggregatzustand
- Solid
- pka
- -0.22 · -0.22±0.10(Predicted)
- Farbe
- Yellow to Orange-Yellow
- BRN
- 2650702 · 2650702
- 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
- SMILES
- C1(N)=CC=C([N+]([O-])=O)C(C(F)(F)F)=C1
- CAS Datenbank
- 393 · 393-11-3(CAS DataBase Reference)
- NIST chemische Informationen
- 5 · 5-Amino-2-nitrobenzotrifluoride(393-11-3)
Sicherheit und Regulatorisches
Sicherheitsangaben dienen nur zur Orientierung und ersetzen weder das Sicherheitsdatenblatt (SDB) des Lieferanten noch geltende Vorschriften oder eine fachliche Bewertung.
GHS-Klassifizierung
GHS Classification
This chemical does not meet GHS hazard criteria for 1.2% (1 of 81) of reports.
Danger
H301 (38.3%): Toxic if swallowed [Danger Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, P301+P316, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 81 reports by companies from 12 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Gefahrenhinweise
Regulatory Information
REACH registered substance: 4-nitro-3-(trifluoromethyl)aniline (EC: 206-884-6)
Benzenamine, 4-nitro-3-(trifluoromethyl)-: Does not have an individual approval but may be used as a component in a product covered by a group standard. It is not approved for use as a chemical in its own right.
Hazard Classes and CategoriesAcute Tox. 3 (38.3%)
Sicherheitsdaten
- wgk
- 2
- hs_code
- 29214200
- risk_code
- 36/37/38-20/21/22
- hazard_code
- Xi,Xn
- hazard_note
- Irritant
- safety_code
- 26-36-36/37
- Speicherklasse
- 11 - Combustible Solids
- Hazard Classifications
- Eye Irrit. 2Skin Irrit. 2STOT SE 3
Chemie und Industrie
Pharmakologische Informationen
Metabolism/Metabolites4-nitro-3-(trifluoromethyl)aniline has known human metabolites that include 2-amino-5-nitro-4-(trifluoromethyl)phenol and N-[4-nitro-3-(trifluoromethyl)phenyl]-acetamide.
Anwendungen
Beschreibung4-Nitro-3-trifluoromethyl aniline is an organic intermediate, which can be used to prepare 4-bromo-2-nitrotrifluorotoluene, an intermediate of medicine and optical waveguide materials, and flutamide, a non steroidal anti androgen drug.
VerwendenA metabolite of Flutamide (FLU-1 or M2).
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