4-Hydroxyphenylsulfur pentafluoride

HCID 2779203CAS 774-94-7

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Grundinformationen

Standard-SMILES: Oc1ccc(S(F)(F)(F)(F)F)cc1
InChIKey: XHJLGVIUMCBMHL-UHFFFAOYSA-N
Summenformel: C6H5F5OS
Durchschnittliche Molmasse: 220,16 g/mol
Monoisotopische Masse: 219,99812688

Namen und Bezeichner

Bevorzugter Name: 4-Hydroxyphenylsulfur pentafluoride
IUPAC: 4-(pentafluoro-λ6-sulfanyl)phenol
Englischer Name: 4-(Pentafluorosulfanyl)phenol
Summenformel: C6H5F5OS
Molmasse: 220.16

Namen und Synonyme

4-Hydroxyphenylsulfur pentafluorideRefChem:524068689-990-9774-94-74-(Pentafluorothio)phenol4-(PENTAFLUOROSULFANYL)PHENOL4-Hydroxyphenylsulphur pentafluoride4-(pentafluoro-lambda6-sulfanyl)phenol4-(Pentafluorosulfur)phenolMFCD03788516Sulfur,pentafluoro(4-hydroxyphenyl)-, (OC-6-21)- (9CI)4-(Pentafluoro-lambda~6~-sulfanyl)phenol

Weitere Namen anzeigen

4-(pentafluoro-4-Pentafluorosulfur phenol4-HydroxyphenylsulphurpentafluoridePENTAFLUORO-(4-HYDROXYPHENYL)-SULFUR4-(pentafluoro-λsup6sup-sulfanyl)phenolSulfur, pentafluoro(4-hydroxyphenyl)-, (OC-6-21)-

4-PentafluorosulfanylphenolSCHEMBL50457SCHEMBL5178774-(pentafluoro--sulfanyl)phenolDTXSID70381318XHJLGVIUMCBMHL-UHFFFAOYSA-N4-(pentafluoro-l6-sulfaneyl)phenolp-hydroxyphenyl sulfur pentafluoride

Datenbank-Bezeichner

CAS: 774-94-7
PubChem CID: 2779203
DTXSID: DTXSID70381318
EC Number: 689-990-9
Nikkaji: J2.774.196G

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 4,8
Polarare Oberfläche (TPSA): 21,2 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 6
Frei drehbare Bindungen: 0
Schwere Atome: 13
Formalladung: 0
Komplexität: 200

Physikochemische Eigenschaften

Schmelzpunkt: 104 · 104-105 °C
pka: 8.08 · 8.08±0.13(Predicted)
Henry's Law Constant: 4 · 4.0×101 mol/(m3Pa) at 25℃, Ebert et al. (2023)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Danger

H301 (50%): 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 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Hazard Classes and CategoriesAcute Tox. 4 (50%)

Sicherheitsdaten

hs_code: 2930909899
hazard_code: Xi
hazard_note: Irritant

Chemie und Industrie

Anwendungen · 1 Eintrag

VerwendenSynthesis of hexylamides using fluorine derivatives as intermediate active esters. Various non-metallic derivatives of pentafluorothiophenol, containing sulfur bonded to boron, carbon, silicon, germanium, phosphorus, arsenic, antimony, sulfur, and chlorine, can be prepared.