5-Fluoro-2-nitrobenzotrifluoride

HCID 223094CAS 393-09-9

Teilstruktursuche Ähnliche Strukturen suchen

Grundinformationen

Standard-SMILES: O=[N+]([O-])c1ccc(F)cc1C(F)(F)F
InChIKey: WMQOSURXFLBTPC-UHFFFAOYSA-N
Summenformel: C7H3F4NO2
Durchschnittliche Molmasse: 209,1 g/mol
Monoisotopische Masse: 209,00999099

Namen und Bezeichner

Bevorzugter Name: 5-Fluoro-2-nitrobenzotrifluoride
IUPAC: 4-fluoro-1-nitro-2-(trifluoromethyl)benzene
Englischer Name: 5-Fluoro-2-nitrobenzotrifluoride
Summenformel: C7H3F4NO2
Molmasse: 209.1

Namen und Synonyme

5-Fluoro-2-nitrobenzotrifluoride393-09-94-Fluoro-1-nitro-2-(trifluoromethyl)benzeneWMQOSURXFLBTPC-UHFFFAOYSA-DTXSID00278843RefChem:535849DTXCID80229999609-643-7InChI=1/C7H3F4NO2/c8-4-1-2-6(12(13)14)5(3-4)7(9,10)11/h1-3H2-Nitro-alpha,alpha,alpha,5-tetrafluorotoluene1-FLUORO-3-TRIFLUOROMETHYL-4-NITROBENZENEBENZENE, 4-FLUORO-1-NITRO-2-(TRIFLUOROMETHYL)-

Weitere Namen anzeigen

NSC 10304TIMTEC-BB SBB009908TIMTEC-BB SBB009905-Fluoro-2-nitrobenz5-fluoro-2-nitrotrifluorotoluene5-Fluoro-2-nitro trifluoroMethyl5-Fluoro-2-nitrobenzotrifluorIide

MFCD00039741393-86-24-fluoro-2-(trifluoromethyl)nitrobenzene2-nitro-5-fluorobenzotrifluorideNSC10304SCHEMBL377777SCHEMBL297885205-fluoro-2-nitrobenzo-trifluoride

Datenbank-Bezeichner

CAS: 393-09-9
PubChem CID: 223094
DTXSID: DTXSID00278843
EC Number: 609-643-7
Nikkaji: J1.915.670B

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 3,3
Polarare Oberfläche (TPSA): 45,8 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 6
Frei drehbare Bindungen: 0
Schwere Atome: 14
Formalladung: 0
Komplexität: 225

Physikochemische Eigenschaften

Schmelzpunkt: 23 °C · 23 °C (lit.)
Siedepunkt: 198 · 198-199 °C (lit.)
Dichte: 1.497 g/mL · 1.497 g/mL at 25 °C (lit.)
Brechungsindex: 20 · n20/D 1.46(lit.)
Flammpunkt: 192 °F · 192 °F
storage temp.: Sealed in dry,Room Temperature
Löslichkeit: Soluble in chloroform and methanol.
Aggregatzustand: clear liquid
Farbe: Light yellow to Yellow to Orange
Wichte: 1.497 · 1.497
BRN: 3304470 · 3304470
InChI: 1S/C7H3F4NO2/c8-4-1-2-6(12(13)14)5(3-4)7(9,10)11/h1-3H
InChIKey: WMQOSURXFLBTPC-UHFFFAOYSA-N
SMILES: [O-][N+](=O)c1ccc(F)cc1C(F)(F)F
CAS Datenbank: 393 · 393-09-9(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

Warning

H302 (16.7%): Harmful if swallowed [Warning Acute toxicity, oral]；H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H332 (16.7%): Harmful if inhaled [Warning Acute toxicity, inhalation]；H335 (87.5%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

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 48 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

Gefahrenhinweise

Hazard Classes and CategoriesAcute Tox. 4 (16.7%)；Skin Irrit. 2 (100%)；Eye Irrit. 2 (100%)；Acute Tox. 4 (16.7%)；STOT SE 3 (87.5%)

Sicherheitsdaten

wgk: 3
ridadr: UN 1325 4.1/PG 2
hs_code: 29049090
risk_code: 36/37/38
hazard_code: Xi,F
hazard_note: Flammable/Irritant
safety_code: 26-36/37/39-37/39
hazard_class: 6.1
packing_group: III
Speicherklasse: 10 - Combustible liquids
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3

Chemie und Industrie

Anwendungen

Verwenden5-Fluoro-2-nitrobenzotrifluoride is a tri-substitiuted benzene derivative used in the preparation of androgen receptor modulators and other pharmaceutical compounds.