CAS 58534-95-5 3-Bromo-2-fluoroaniline (HCID 22341891)

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Grundinformationen

CAS: 58534-95-5
Standard-SMILES: Nc1cccc(Br)c1F
InChIKey: HYPQOSVTIONWSN-UHFFFAOYSA-N
Summenformel: C6H5BrFN
Durchschnittliche Molmasse: 190,01 g/mol
Monoisotopische Masse: 188,95893948

Namen und Bezeichner

Bevorzugter Name: 3-Bromo-2-fluoroaniline
IUPAC: 3-bromo-2-fluoroaniline
Englischer Name: 3-Bromo-2-fluoroaniline
Summenformel: C6H5BrFN
Molmasse: 190.01

Namen und Synonyme

3-Bromo-2-fluoroaniline58534-95-53-bromo-2-fluorobenzenamineDTXSID90625004RefChem:498454DTXCID90575757820-692-5MFCD098647003-bromo-2-fluorophenylamine3-Bromo-2-fluoro-phenylamineSCHEMBL123021CL8412

Weitere Namen anzeigen

3-Bromo-2-fluoroaniline 99%3-bromo-2-fluoroaniline hydrochloride3-Bromo-2-fluoroaniline ISO 9001：2015 REACH

AKOS006345737CS-W004725PB43109Benzenamine, 3-bromo-2-fluoro-3-Brome-2-fluoroaniline3-bromo-2-fluoro-anilineSCHEMBL1384320SCHEMBL31746526

Datenbank-Bezeichner

CAS: 58534-95-5
PubChem CID: 22341891
DTXSID: DTXSID90625004
EC Number: 820-692-5

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 2
Polarare Oberfläche (TPSA): 26 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 2
Frei drehbare Bindungen: 0
Schwere Atome: 9
Formalladung: 0
Komplexität: 99,1

Physikochemische Eigenschaften

Siedepunkt: 228 ℃ · 228℃
Dichte: 1.694 · 1.694
Flammpunkt: 91 ℃ · 91℃
storage temp.: 2 · under inert gas (nitrogen or Argon) at 2–8 °C
pka: 2.13 · 2.13±0.10(Predicted)
Aggregatzustand: liquid
Farbe: Clear, light yellow
InChI: InChI=1S/C6H5BrFN/c7-4-2-1-3-5(9)6(4)8/h1-3H,9H2
InChIKey: HYPQOSVTIONWSN-UHFFFAOYSA-N
SMILES: C1(N)=CC=CC(Br)=C1F

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Danger

H301 (33.3%): Toxic if swallowed [Danger Acute toxicity, oral]

P261, P262, P264, P264+P265, P270, P271, P280, P301+P316, P301+P317, P302+P352, P304+P340, P305+P351+P338, P316, P317, P319, P321, P330, P332+P317, P337+P317, P361+P364, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 3 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Hazard Classes and CategoriesAcute Tox. 3 (33.3%)

Sicherheitsdaten

ridadr: UN2941
hs_code: 29214300
safety_code: 24/25
hazard_class: 6.1
Speicherklasse: 11 - Combustible Solids
Hazard Classifications: Acute Tox. 4 Oral

Chemie und Industrie

Anwendungen · 1 Eintrag

Beschreibung3-Bromo-2-fluoroaniline is an aniline derivative with reactive groups (fluorine and bromine atoms). It is widely used in organic synthesis and can be used as a starting material for the synthesis of KRASG12C inhibitors, which have antitumour activity and can be used in the development of anticancer drugs.