6-Brom-α,α,α-trifluor-m-toluidin

2-Bromo-5-(trifluoromethyl)benzenamine

HCID 67989CAS 454-79-5

Teilstruktursuche Ähnliche Strukturen suchen

Grundinformationen

Standard-SMILES: Nc1cc(C(F)(F)F)ccc1Br
InChIKey: PZDVFXUBTKPFSG-UHFFFAOYSA-N
Summenformel: C7H5BrF3N
Durchschnittliche Molmasse: 240,02 g/mol
Monoisotopische Masse: 238,95574592

Namen und Bezeichner

Bevorzugter Name: 2-Bromo-5-(trifluoromethyl)benzenamine
IUPAC: 2-bromo-5-(trifluoromethyl)aniline
Lokaler Name: 6-Brom-α,α,α-trifluor-m-toluidin
Englischer Name: 2-Bromo-5-(trifluoromethyl)aniline
Summenformel: C7H5BrF3N
Molmasse: 240.02

Namen und Synonyme

454-79-52-Bromo-5-trifluoromethylaniline2-bromo-5-(trifluoromethyl)benzenamine2-Bromo-5-trifluoromethylphenylamineBenzenamine, 2-bromo-5-(trifluoromethyl)-6-Bromo-alpha,alpha,alpha-trifluoro-m-toluidineNSC-88276SD827XN4S2EINECS 207-227-65-TRIFLUOROMETHYL-2-BROMOANILINE2-Amino-4-trifluoromethyl-1-bromobenzeneDTXSID40196496

Weitere Namen anzeigen

2-Bromo-5-(trifluoro3-Amino-4-bromobenzotrifL4-BROMO-3-AMINOBENZOTRIFLUORIDE4-bromo-3-nitrotrifluorotoluene5-(Trifluoromethyl)-2-bromoaniline2-BROMO-5-(TRIFLUOROMETHYL)ANILIME3-Amino-4-bromobenzotrifluoride98%3-Amino-4-bromobenzotrifluoride 98%

NSC 88276RefChem:466748DTXCID50118987207-227-62-Bromo-5-(trifluoromethyl)aniline3-Amino-4-bromobenzotrifluorideMFCD00007637NSC88276

Datenbank-Bezeichner

CAS: 454-79-5
PubChem CID: 67989
DTXSID: DTXSID40196496
UNII: SD827XN4S2
EC Number: 207-227-6
Nikkaji: J196.156J

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 3,1
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

Schmelzpunkt: 47 · 47-49°C
Siedepunkt: 81 · 81-82 °C
Dichte: 1.675 g/mL · 1.675 g/mL at 25 °C(lit.)
Brechungsindex: 20 · n20/D 1.522(lit.)
Flammpunkt: 230 °F · >230 °F
storage temp.: Keep in dark place,Sealed in dry,Room Temperature
Aggregatzustand: clear liquid
pka: 1.31 · 1.31±0.10(Predicted)
Wichte: 1.675 · 1.675
Farbe: Colorless to Light yellow to Light orange
Wasserlöslichkeit: Not miscible or difficult to mix in water.
BRN: 2094535 · 2094535
InChI: 1S/C7H5BrF3N/c8-5-2-1-4(3-6(5)12)7(9,10)11/h1-3H,12H2
InChIKey: PZDVFXUBTKPFSG-UHFFFAOYSA-N
SMILES: Nc1cc(ccc1Br)C(F)(F)F
CAS Datenbank: 454 · 454-79-5(CAS DataBase Reference)
NIST chemische Informationen: 6 · 6-Bromo-alpha,alpha,alpha-trifluoro-m-toluidine(454-79-5)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Danger

H302 (16.7%): Harmful if swallowed [Warning Acute toxicity, oral]

P260, P261, P264, P264+P265, P270, P271, P280, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P351+P338, P305+P354+P338, P316, P317, P321, P330, P332+P317, P337+P317, P362+P364, P363, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 48 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Hazard Classes and CategoriesAcute Tox. 4 (16.7%)

Sicherheitsdaten

wgk: 3
ridadr: UN 3267 8/PG 2
hs_code: 29214300
risk_code: 34-36/37/38
hazard_code: C,Xi
hazard_note: Irritant
safety_code: 26-27-36/37/39-45-37/39
hazard_class: 8
packing_group: III
Speicherklasse: 8A - Combustible corrosive hazardous materials
Hazard Classifications: Eye Dam. 1Skin Corr. 1B

Chemie und Industrie

Anwendungen

Verwenden2-Bromo-5-(trifluoromethyl)aniline is used in the synthesis and biochemical evaluation of series of inhibitors of hepatitis C virus (HCV) NS3 protease.