3-Bromo-5-(trifluoromethyl)aniline

HCID 2735880CAS 54962-75-3

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Grundinformationen

Standard-SMILES: Nc1cc(Br)cc(C(F)(F)F)c1
InChIKey: HJTLKVYOWNTDPF-UHFFFAOYSA-N
Summenformel: C7H5BrF3N
Durchschnittliche Molmasse: 240,02 g/mol
Monoisotopische Masse: 238,95574592

Namen und Bezeichner

Bevorzugter Name: 3-Bromo-5-(trifluoromethyl)aniline
IUPAC: 3-bromo-5-(trifluoromethyl)aniline
Englischer Name: 3-Amino-5-bromobenzotrifluoride
Summenformel: C7H5BrF3N
Molmasse: 240.02

Namen und Synonyme

3-Bromo-5-(trifluoromethyl)aniline54962-75-3EINECS 259-412-6DTXSID80203491RefChem:498828DTXCID80125982259-412-63-Amino-5-bromobenzotrifluoride3-bromo-5-trifluoromethylaniline3-Bromo-5-trifluoromethyl-phenylamine3-BROMO-5-AMINOBENZOTRIFLUORIDEMFCD00236205

Weitere Namen anzeigen

afoxolaner-0093-Amino-5-bromobenzoNilotinib Impurity 40afoxolaner Impurity 12Nilotinib Bromo Impurity3-Amino-5-bromobenzotrifL3-amino-5-bromotrifluorotoluene

Benzenamine, 3-bromo-5-(trifluoromethyl)-3-BROMO-5-(TRIFLUOROMETHYL)BENZENAMINE3-Bromo-5-(trifluoromethyl)phenylamineSCHEMBL1346903-bromo-5-trifluoromethyl-aniline3-?Amino-?5-?bromobenzotrifluorid?eAKOS005063748PS-7591

Datenbank-Bezeichner

CAS: 54962-75-3
PubChem CID: 2735880
DTXSID: DTXSID80203491
UNII: 7LQ4G2QG6G
EC Number: 259-412-6
Nikkaji: J326.712A

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 2,8
Polarare Oberfläche (TPSA): 26 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 4
Frei drehbare Bindungen: 0
Schwere Atome: 12
Formalladung: 0
Komplexität: 159

Physikochemische Eigenschaften

Siedepunkt: 220 · 220-223 °C (lit.)
Dichte: 1.697 g/mL · 1.697 g/mL at 25 °C (lit.)
Brechungsindex: 20 · n20/D 1.528(lit.)
Flammpunkt: 230 °F · >230 °F
storage temp.: Keep in dark place,Inert atmosphere,Room temperature
Löslichkeit: Chloroform (Slightly), Methanol (Slightly)
pka: 2.3 · 2.30±0.10(Predicted)
Aggregatzustand: Liquid
Farbe: Colorless to yellow
InChI: InChI=1S/C7H5BrF3N/c8-5-1-4(7(9,10)11)2-6(12)3-5/h1-3H,12H2
InChIKey: HJTLKVYOWNTDPF-UHFFFAOYSA-N
SMILES: C1(N)=CC(C(F)(F)F)=CC(Br)=C1
CAS Datenbank: 54962 · 54962-75-3(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

H302 (16.3%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, 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 49 reports by companies from 9 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Hazard Classes and CategoriesAcute Tox. 4 (16.3%)

Sicherheitsdaten

wgk: 3
hs_code: 29214300
risk_code: 36/37/38
hazard_code: Xi
hazard_note: Irritant
safety_code: 26-36
hazard_class: 6.1
Speicherklasse: 11 - Combustible Solids
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3

Chemie und Industrie

Anwendungen · 2 Einträge

Beschreibung3-Amino-5-bromobenzotrifluoride is an organic synthetic reagent or pharmaceutical intermediate component used in the synthesis of other organic compounds such as 3-(4-methyl-1H-imidazol-1-yl)-5-(trifluoromethyl)aniline, fluorinated 2-benzylphthalazine-1 (2H)-one, 1-phthalazinamine and 1-alkoxy/benzyloxyphthalazine derivatives. It can also be used to prepare the targeted anti-cancer drug Nilotinib, which can be used to treat chronic granulocytic leukaemia (CML).

Verwenden3-Amino-5-bromobenzotrifluoride may be used in the synthesis of 3-(4-methyl-1H-imidazol-1-yl)-5-(trifluoromethyl)aniline.