3-Bromo-4-(trifluoromethoxy)aniline

HCID 2736418

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Grundinformationen

CAS: 191602-54-7
Standard-SMILES: Nc1ccc(OC(F)(F)F)c(Br)c1
InChIKey: RAQMUBDHNKQNTD-UHFFFAOYSA-N
Summenformel: C7H5BrF3NO
Durchschnittliche Molmasse: 256,02 g/mol
Monoisotopische Masse: 254,95066

Namen und Bezeichner

Bevorzugter Name: 3-Bromo-4-(trifluoromethoxy)aniline
IUPAC: 3-bromo-4-(trifluoromethoxy)aniline
Englischer Name: 3-Bromo-4-(trifluoromethoxy)aniline
Summenformel: C7H5BrF3NO
Molmasse: 256.02

Namen und Synonyme

3-bromo-4-(trifluoromethoxy)aniline191602-54-7DTXSID40371347RefChem:277414DTXCID10322381635-410-4Benzenamine, 3-bromo-4-(trifluoromethoxy)-3-bromo-4-trifluoromethoxyanilineMFCD001901273-bromo-4-(trifluoromethoxy)benzenamine4-amino-2-bromo(trifluoromethoxy)benzene3-Bromo-4-trifluoromethoxy-phenylamine

Weitere Namen anzeigen

3-Fluoro-4-(Trifluoromethoxy)aniline3-Bromo-4-(trifL3-Bromo-4-(trifluorome3-Bromo-4-(trifluoromethoxy)aniline98%3-Bromo-4-(trifluoromethoxy)aniline 98%3-Bromo-4-(trifluoromethoxy)aniline >4-AMINO-2-BROMO(TRIFLUOROMETHOXY)BENZENE

2-BROMO-4-AMINO-TRIFLUOROMETHOXYBENZENESCHEMBL263489SCHEMBL308780543-bromo-4-trifluoromethoxy aniline3-Bromo-4-trifluoromethoxy-aniline3Bromo-4-(trifluoromethoxy)anilineSBB101658AKOS005064091

Datenbank-Bezeichner

CAS: 191602-54-7
PubChem CID: 2736418
DTXSID: DTXSID40371347
EC Number: 635-410-4

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: 236.6 · 236.6±35.0 °C(Predicted)
Dichte: 1.726 · 1.726±0.06 g/cm3(Predicted)
Brechungsindex: 1.51 · 1.5100-1.5140
Flammpunkt: 97 °C · 97 °C
storage temp.: Keep in dark place,Inert atmosphere,Room temperature
Aggregatzustand: clear liquid
pka: 2.67 · 2.67±0.10(Predicted)
Farbe: Colorless to Light yellow
Wichte: 1.72 · 1.72
InChI: InChI=1S/C7H5BrF3NO/c8-5-3-4(12)1-2-6(5)13-7(9,10)11/h1-3H,12H2
InChIKey: RAQMUBDHNKQNTD-UHFFFAOYSA-N
SMILES: C1(N)=CC=C(OC(F)(F)F)C(Br)=C1
CAS Datenbank: 191602 · 191602-54-7(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

Danger

H301 (85.1%): Toxic if swallowed [Danger Acute toxicity, oral]；H302 (12.8%): Harmful if swallowed [Warning Acute toxicity, oral]；H312 (12.8%): Harmful in contact with skin [Warning Acute toxicity, dermal]；H315 (17%): Causes skin irritation [Warning Skin corrosion/irritation]；H317 (83%): May cause an allergic skin reaction [Warning Sensitization, Skin]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H332 (12.8%): Harmful if inhaled [Warning Acute toxicity, inhalation]

P261, P264, P264+P265, P270, P271, P272, P280, P301+P316, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P321, P330, P332+P317, P333+P317, P337+P317, P362+P364, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 47 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

Gefahrenhinweise

Hazard Classes and CategoriesAcute Tox. 3 (85.1%)；Acute Tox. 4 (12.8%)；Acute Tox. 4 (12.8%)；Skin Irrit. 2 (17%)；Skin Sens. 1 (83%)；Eye Irrit. 2A (100%)；Acute Tox. 4 (12.8%)

Sicherheitsdaten

ridadr: UN2810
hs_code: 2921420090
risk_code: 36/37/38-43-25
hazard_code: T,Xi
hazard_note: Toxic
safety_code: 26-36/37/39-45-36/37
hazard_class: 6.1
packing_group: III

Chemie und Industrie

Anwendungen · 1 Eintrag

Verwenden3-Bromo-4-(trifluoromethoxy)aniline is a pharmaceutical intermediate compound used in the preparation of Imatinib, a tyrosine kinase inhibitor (TKI) that inhibits the growth of cancers and is used as a drug for the treatment of chronic granulocytic leukaemia, gastrointestinal mesenchymal stromal tumours, and other malignancies.