4-Nitrophenylsulfur Pentafluoride

HCID 2775740

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Grundinformationen

CAS: 2613-27-6
Standard-SMILES: O=[N+]([O-])c1ccc(S(F)(F)(F)(F)F)cc1
InChIKey: AGNCKMHGYZKMLN-UHFFFAOYSA-N
Summenformel: C6H4F5NO2S
Durchschnittliche Molmasse: 249,16 g/mol
Monoisotopische Masse: 248,98829047

Überblick

See also: 1-Nitro-4-(pentafluorosulphanyl)benzene (annotation moved to).

Namen und Bezeichner

Bevorzugter Name: 4-Nitrophenylsulfur Pentafluoride
IUPAC: pentafluoro-(4-nitrophenyl)-λ6-sulfane
Englischer Name: 4-Nitrophenylsulfur pentafluoride
Summenformel: C6H4F5NO2S
Molmasse: 249.16

Namen und Synonyme

4-Nitrophenylsulfur PentafluorideDTXSID90379676RefChem:526016DTXCID90330702671-845-62613-27-64-nitrophenylsulphur pentafluorideMFCD002216191-nitro-4-(pentafluorosulfanyl)benzeneSulfur, pentafluoro(4-nitrophenyl)-, (OC-6-21)-4-(pentafluorosulfur)-nitrobenzenepentafluoro-(4-nitrophenyl)-lambda6-sulfane

Weitere Namen anzeigen

BUTTPARK 19\10-044-(Pentafluorothio)nitrobenzene6. 4-Nitropentafluorothiophenol-4-Nitrophenylsufur Pentafluroride4-NITROBENZENESULFURPENTAFLUORIDESULFUR, PENTAFLUORO(4-NITROPHENYL)-

4-Nitrobenzenesulphur pentafluoridePentafluoro(4-nitrophenyl)-l6-sulfanep-nitro(pentafluorosulfanyl)benzene4-Nitrophenylsulfurpentafluoride4-NitrophenylsulfuSCHEMBL816323SBB055099AKOS005255114

Datenbank-Bezeichner

CAS: 2613-27-6
PubChem CID: 2775740
DTXSID: DTXSID90379676
EC Number: 671-845-6
Nikkaji: J1.198.930F

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 5,1
Polarare Oberfläche (TPSA): 46,8 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 7
Frei drehbare Bindungen: 0
Schwere Atome: 15
Formalladung: 0
Komplexität: 274

Physikochemische Eigenschaften

Schmelzpunkt: 38 °C · 38 °C
Siedepunkt: 76 · 76-77°C 12mm
Brechungsindex: 1.4729 · 1.4729
Flammpunkt: 76 · 76-77°C/12mm
storage temp.: 2 · 2-8°C, stored under nitrogen
Wasserlöslichkeit: Insoluble in water
Löslichkeit: Soluble in acetonitrile
Aggregatzustand: powder to lump to clear liquid
Farbe: White or Colorless to Yellow
BRN: 1986023 · 1986023
Henry's Law Constant: 1.6 · 1.6×10-1 mol/(m3Pa) at 25℃, Ebert et al. (2023)
InChI: InChI=1S/C6H4F5NO2S/c7-15(8,9,10,11)6-3-1-5(2-4-6)12(13)14/h1-4H
InChIKey: AGNCKMHGYZKMLN-UHFFFAOYSA-N
SMILES: C1(=CC=C([N+]([O-])=O)C=C1)S(F)(F)(F)(F)F
CAS Datenbank: 2613 · 2613-27-6(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Danger

H301 (100%): Toxic if swallowed [Danger Acute toxicity, oral]

P260, P261, P262, P264, P264+P265, P270, P271, P280, P284, P301+P316, P302+P352, P304+P340, P305+P351+P338, P316, P319, P320, 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 7 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. 3 (100%)

Sicherheitsdaten

tsca: No
ridadr: 3261
hs_code: 2929900090
risk_code: 34
hazard_code: Xi,T
hazard_note: Toxic/Irritant
safety_code: 26-36/37/39-45
hazard_class: 6.1
packing_group: III

Chemie und Industrie

Anwendungen · 1 Eintrag

Verwenden4-Nitrophenylsulfur Pentafluoride is a halogenated heterocyclic compound that can be used in oxidative fluorination reactions of fluorine, organic synthesis (e.g., synthesis of 4-aminophenylsulfur pentafluoride and fluorine-containing indole analogues).