1-Bromo-2,4-difluoro-5-nitrobenzene

HCID 223078CAS 345-24-4

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Grundinformationen

Standard-SMILES: O=[N+]([O-])c1cc(Br)c(F)cc1F
InChIKey: OOUUWURPSUSDTD-UHFFFAOYSA-N
Summenformel: C6H2BrF2NO2
Durchschnittliche Molmasse: 237,99 g/mol
Monoisotopische Masse: 236,92369684

Namen und Bezeichner

Bevorzugter Name: 1-Bromo-2,4-difluoro-5-nitrobenzene
IUPAC: 1-bromo-2,4-difluoro-5-nitrobenzene
Englischer Name: 1-Bromo-2,4-difluoro-5-nitrobenzene
Summenformel: C6H2BrF2NO2
Molmasse: 237.99

Namen und Synonyme

345-24-41-bromo-2,4-difluoro-5-nitrobenzeneDTXSID30278831RefChem:75042DTXCID10229987675-203-65-Bromo-2,4-difluoronitrobenzeneBenzene, 1-bromo-2,4-difluoro-5-nitro-MFCD001291662,4-Difluoro-5-nitrobroMobenzeneNSC102385-bromo-2,4-difluoro-1-nitrobenzene

Weitere Namen anzeigen

AURORA KA-7912BUTTPARK 89\07-60MCH-1 antagonist 24-DIFLUORO-5-NITROBENZENE2,4-Difluoro-5-BroMonitrobenzene5-Bromo-2,4-difluoronitrobenzene 98%

SCHEMBL73351-bromo-2,4-difluoro-5-nitro-benzeneBenzene, 1-?bromo-?2,?4-?difluoro-?5-?nitro-7X-0836FT-0631992SCHEMBL29663529NSC-10238SBB054202

Datenbank-Bezeichner

CAS: 345-24-4
PubChem CID: 223078
DTXSID: DTXSID30278831
EC Number: 675-203-6

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 2,6
Polarare Oberfläche (TPSA): 45,8 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 4
Frei drehbare Bindungen: 0
Schwere Atome: 12
Formalladung: 0
Komplexität: 187

Physikochemische Eigenschaften

Schmelzpunkt: 19 °C · 19°C(lit.)
Siedepunkt: 85 °C · 85°C 0,4mm
Dichte: 1.89 · 1.890±0.06 g/cm3(Predicted)
Brechungsindex: 1.558 to · 1.5580 to 1.5620
storage temp.: Keep in dark place,Sealed in dry,Room Temperature
Aggregatzustand: powder to lump to clear liquid
Farbe: White or Colorless to Light yellow
InChI: InChI=1S/C6H2BrF2NO2/c7-3-1-6(10(11)12)5(9)2-4(3)8/h1-2H
InChIKey: OOUUWURPSUSDTD-UHFFFAOYSA-N
SMILES: C1(Br)=CC([N+]([O-])=O)=C(F)C=C1F
CAS Datenbank: 345 · 345-24-4(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

H302 (25%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, 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 4 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. 4 (25%)

Sicherheitsdaten

wgk: WGK 3
hs_code: 2904990090
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-36/37/39
hazard_class: IRRITANT
Speicherklasse: 11 - Combustible Solids

Chemie und Industrie

Anwendungen · 1 Eintrag

Verwenden1-Bromo-2,4-difluoro-5-nitrobenzene is a nitrobenzene derivative containing fluorine and bromine atom substituents. It can be used as a pharmaceutical intermediate for the preparation of novel N2-phenylpyrimidine-2,4-diamine compounds showing effective inhibition of EGFR mutations, and thus can be effectively used in the treatment of EGFR-mutated cancers.