5-Bromo-2-(trifluoromethoxy)aniline

HCID 2779367

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Grundinformationen

CAS: 886762-08-9
Standard-SMILES: Nc1cc(Br)ccc1OC(F)(F)F
InChIKey: FOJWHUFRHXEUBA-UHFFFAOYSA-N
Summenformel: C7H5BrF3NO
Durchschnittliche Molmasse: 256,02 g/mol
Monoisotopische Masse: 254,95066054

Namen und Bezeichner

Bevorzugter Name: 5-Bromo-2-(trifluoromethoxy)aniline
IUPAC: 5-bromo-2-(trifluoromethoxy)aniline
Englischer Name: 5-Bromo-2-(trifluoromethoxy)aniline
Summenformel: C7H5BrF3NO
Molmasse: 256.02

Namen und Synonyme

5-bromo-2-(trifluoromethoxy)aniline886762-08-9DTXSID90381416RefChem:533095DTXCID70332441814-497-43-Amino-4-(trifluoromethoxy)BromoBenzeneMFCD040392425-bromo-2-trifluoromethoxyaniline5-Bromo-2-trifluoromethoxy-phenylamineSCHEMBL5263695-bromo-2-trifluoromethoxy aniline

Weitere Namen anzeigen

Benzenamine, 5-bromo-2-(trifluoromethoxy)-3-Amino-4-(trifluoromethoxy)bromobenzene98%

TD1079SBB1016542-trifluoromethoxy-5-bromo-phenylamineAKOS0158347832-Amino-4-bromo-trfluoromethoxybenzeneCS-W003143PS-74095-bromo-2-(trifluoromethoxy)phenylamine

Datenbank-Bezeichner

CAS: 886762-08-9
PubChem CID: 2779367
DTXSID: DTXSID90381416
EC Number: 814-497-4

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 3,1
Polarare Oberfläche (TPSA): 35,3 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 5
Frei drehbare Bindungen: 1
Schwere Atome: 13
Formalladung: 0
Komplexität: 176

Physikochemische Eigenschaften

Siedepunkt: 230.2 · 230.2±35.0 °C(Predicted)
Dichte: 1.726 · 1.726±0.06 g/cm3(Predicted)
storage temp.: Keep in dark place,Inert atmosphere,Room temperature
pka: 1.38 · 1.38±0.10(Predicted)
Aggregatzustand: liquid
Farbe: Pale yellow
InChI: InChI=1S/C7H5BrF3NO/c8-4-1-2-6(5(12)3-4)13-7(9,10)11/h1-3H,12H2
InChIKey: FOJWHUFRHXEUBA-UHFFFAOYSA-N
SMILES: C1(N)=CC(Br)=CC=C1OC(F)(F)F

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Danger

H301 (90.3%): Toxic if swallowed [Danger Acute toxicity, oral]

P264, P270, P280, P301+P316, P302+P352, P321, P330, P332+P317, P362+P364, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 31 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Hazard Classes and CategoriesAcute Tox. 3 (90.3%)

Sicherheitsdaten

ridadr: UN2811
hs_code: 2922500090
hazard_code: Xi

Chemie und Industrie

Anwendungen · 1 Eintrag

Verwenden5-Bromo-2-(trifluoromethoxy)aniline (5-BTA) is a drug with inhibitory activity against cell proliferation and has been shown to be effective in inhibiting the growth of certain cancer cells, such as those expressing tyrosine kinase isoforms. 5-BTA is also capable of blocking cell proliferation through inhibition of other enzymes (e.g., protein kinases). The oral Bioavailability of 5-BTA has been demonstrated in rats and mice. A2780 cells are human lung cancer cells with mutations in the gene encoding tyrosine kinase. Selectivity for tyrosine kinase isoforms was observed in vitro and in vivo.