2-Bromo-5-fluoro-4-nitroaniline

HCID 57488513

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Grundinformationen

CAS: 952664-69-6
Standard-SMILES: Nc1cc(F)c([N+](=O)[O-])cc1Br
InChIKey: PKDUOURYTVRBLI-UHFFFAOYSA-N
Summenformel: C6H4BrFN2O2
Durchschnittliche Molmasse: 235,01 g/mol
Monoisotopische Masse: 233,94401769

Namen und Bezeichner

Bevorzugter Name: 2-Bromo-5-fluoro-4-nitroaniline
IUPAC: 2-bromo-5-fluoro-4-nitroaniline
Englischer Name: 2-Bromo-5-fluoro-4-nitroaniline
Summenformel: C6H4BrFN2O2
Molmasse: 235.01

Namen und Synonyme

2-Bromo-5-fluoro-4-nitroaniline952664-69-6DTXSID60726890RefChem:466828DTXCID40677634963-732-8MFCD22381005Benzenamine, 2-bromo-5-fluoro-4-nitro-SCHEMBL351739CNB66469CS-M2007AKOS016013345

Weitere Namen anzeigen

2-Bromo-5-fluoro-4-nitro-phenylamine2-broMo-5-fluoro-4-nitrobenzenaMineBenzenaMine, 2-broMo-5-fluoro-4-nitro-2

SS-4708SY109203AMY5702BenzenaMine,2-broMo-5-fluoro-4-nitro-A8591082-bromo-5-fluoro-4-nitro-anilineDB-338210F323333

Datenbank-Bezeichner

CAS: 952664-69-6
PubChem CID: 57488513
DTXSID: DTXSID60726890
EC Number: 963-732-8

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1,9
Polarare Oberfläche (TPSA): 71,8 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 4
Frei drehbare Bindungen: 0
Schwere Atome: 12
Formalladung: 0
Komplexität: 187

Physikochemische Eigenschaften

Siedepunkt: 364.5 · 364.5±37.0 °C(Predicted)
Dichte: 1.896 · 1.896±0.06 g/cm3(Predicted)
storage temp.: 2 · under inert gas (nitrogen or Argon) at 2–8 °C
pka: -2.19 · -2.19±0.14(Predicted)
InChI: InChI=1S/C6H4BrFN2O2/c7-3-1-6(10(11)12)4(8)2-5(3)9/h1-2H,9H2
InChIKey: PKDUOURYTVRBLI-UHFFFAOYSA-N
SMILES: C1(N)=CC(F)=C([N+]([O-])=O)C=C1Br

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P260, P261, P264, P264+P265, P270, P271, P273, 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)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.

Gefahrenhinweise

Hazard Classes and CategoriesAcute Tox. 4 (100%)

Sicherheitsdaten

hs_code: 2921410090

Chemie und Industrie

Anwendungen · 1 Eintrag

Verwenden2-Bromo-5-fluoro-4-nitroaniline is a polysubstituted aniline compound containing substituents such as bromine, nitro and fluorine atoms in the 2, 4 and 5 positions of the benzene ring, respectively. This product can be used as an intermediate for Tezacaftor, a cystic fibrosis (CF) combination used to treat patients 6 years of age and older.