3-Nitro-α,α,α,4-tetrafluortoluol

4-Fluoro-3-nitrobenzotrifluoride

HCID 67778CAS 367-86-2

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Grundinformationen

Standard-SMILES: O=[N+]([O-])c1cc(C(F)(F)F)ccc1F
InChIKey: HLDFCCHSOZWKAA-UHFFFAOYSA-N
Summenformel: C7H3F4NO2
Durchschnittliche Molmasse: 209,1 g/mol
Monoisotopische Masse: 209,00999122

Namen und Bezeichner

Bevorzugter Name: 4-Fluoro-3-nitrobenzotrifluoride
IUPAC: 1-fluoro-2-nitro-4-(trifluoromethyl)benzene
Lokaler Name: 3-Nitro-α,α,α,4-tetrafluortoluol
Englischer Name: 4-Fluoro-3-nitrobenzotrifluoride
Summenformel: C7H3F4NO2
Molmasse: 209.1

Namen und Synonyme

4-Fluoro-3-nitrobenzotrifluoride367-86-2Benzene, 1-fluoro-2-nitro-4-(trifluoromethyl)-3-Nitro-alpha,alpha,alpha,4-tetrafluorotolueneSFN4U7RYL9NSC-10303DTXSID5073169RefChem:1070672DTXCID6039219206-702-51-Fluoro-2-nitro-4-(trifluoromethyl)benzene3-nitro-4-fluorobenzotrifluoride

Weitere Namen anzeigen

FNBTTIMTEC-BB SBB0099024-Fluoro-3-nitrobenzFluoro-3-nitrobenzotrifluor4-Fluoro-3-nitrobenzofluoride4-Fluoro-3-Nitrobenzotrifluori3-nitro-4-fluorotrifluorotoluol4-fluoro-3-nitrbenzotrifluoride

MFCD00007059EINECS 206-702-5SCHEMBL59613-Nitro-4-fluoro benzotrifluoride2-fluoro-5-trifluoromethyl nitrobenzene2-nitro-4-trifluoromethylfluoro-benzene4-Fluoro-3-nitrobenzotrifluoride, 99%D70871

Datenbank-Bezeichner

CAS: 367-86-2
PubChem CID: 67778
DTXSID: DTXSID5073169
UNII: SFN4U7RYL9
EC Number: 206-702-5
Nikkaji: J193.882G

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 2,2
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

Experimentelle und physikochemische Eigenschaften

SpringerMaterials Properties13C nuclear magnetic resonance spectrum

Physikochemische Eigenschaften

Siedepunkt: 92 °C15 · 92 °C15 mm Hg(lit.)
Dichte: 1.494 g/mL · 1.494 g/mL at 25 °C(lit.)
Brechungsindex: 20 · n20/D 1.462(lit.)
Flammpunkt: 92 °F · 92 °F
storage temp.: Sealed in dry,Room Temperature
Löslichkeit: Chloroform (Sparingly), Methanol (Sparingly)
Aggregatzustand: Liquid
Farbe: deep greenish-yellow
Wasserlöslichkeit: Insoluble in water.
BRN: 1880508 · 1880508
InChI: 1S/C7H3F4NO2/c8-5-2-1-4(7(9,10)11)3-6(5)12(13)14/h1-3H
InChIKey: HLDFCCHSOZWKAA-UHFFFAOYSA-N
SMILES: [O-][N+](=O)c1cc(ccc1F)C(F)(F)F
CAS Datenbank: 367 · 367-86-2(CAS DataBase Reference)
NIST chemische Informationen: 4 · 4-Fluoro-3-nitrobenzotrifluoride(367-86-2)
EPA chemische Informationen: 1 · Benzene, 1-fluoro-2-nitro-4-(trifluoromethyl)- (367-86-2)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Danger

H226 (87.8%): Flammable liquid and vapor [Warning Flammable liquids]

P210, P233, P240, P241, P242, P243, P261, P262, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P316, P317, P319, P321, P330, P332+P317, P337+P317, P361+P364, P362+P364, P370+P378, P403+P233, P403+P235, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 49 reports by companies from 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Hazard Classes and CategoriesFlam. Liq. 3 (87.8%)

Sicherheitsdaten

wgk: 3
ridadr: UN 1993 3/PG 3
hs_code: 29049090
risk_code: 10-36/37/38
hazard_code: Xi,F
hazard_note: Flammable/Irritant
safety_code: 26-24/25-16
hazard_class: 6.1
packing_group: III
Speicherklasse: 3 - Flammable liquids
Hazard Classifications: Eye Irrit. 2Flam. Liq. 3Skin Irrit. 2STOT SE 3

Chemie und Industrie

Anwendungen · 1 Eintrag

Verwenden4-Fluoro-3-nitrobenzotrifluoride is used in the pre-column derivatization technique for HPLC with UV/VIS spectrophotometric detection of polyamines. It may be used as derivatization reagent for the HPLC determination of polyamines. It was also used in the synthesis of 2-nitro-4-trifluoromethylphenylhydrazine, derivatization reagent for 1,2-diol compounds and oxo-steroids. [3-(2-nitro-4-trifluoromethylphenyl)aminophenyl]dihydroxyborane, derivatization reagent for 1,2-diol compounds and oxo-steroids3 1-(3-chlorophenyl)-5-trifluoromethyl-3-hydrobenzimidazol-2-one