4-(Trifluoromethylsulfanyl)phenol

HCID 3815158

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Grundinformationen

CAS: 461-84-7
Standard-SMILES: Oc1ccc(SC(F)(F)F)cc1
InChIKey: YYCPTWHVKSATQK-UHFFFAOYSA-N
Summenformel: C7H5F3OS
Durchschnittliche Molmasse: 194,18 g/mol
Monoisotopische Masse: 194,00132044

Namen und Bezeichner

Bevorzugter Name: 4-(Trifluoromethylsulfanyl)phenol
IUPAC: 4-(trifluoromethylsulfanyl)phenol
Englischer Name: 4-(Trifluoromethylthio)phenol
Summenformel: C7H5F3OS
Molmasse: 194.17

Namen und Synonyme

4-(trifluoromethylsulfanyl)phenolRefChem:517196620-583-04-(Trifluoromethylthio)phenol461-84-74-((Trifluoromethyl)thio)phenol4-[(trifluoromethyl)sulfanyl]phenolMFCD00036035p-(trifluoromethylthio)phenol4-(Trifluoromethylthio)phenol, 98%4-[(trifluoromethyl)thio]phenol4-[(Trifluoromethyl)sulphanyl]phenol

Weitere Namen anzeigen

IFLAB-BB F2108-01514-(TrifluoromethylthToltrazuril Impurity Atrifluoromethylthio)phenol4-Trifluoromethylmercaptophenol4-[(Trifluoromethyl)sulphanyl]phenol 97%

4-trifluoromethylsulfanyl-phenolPhenol, 4-[(trifluoromethyl)thio]-4-[(Trifluoromethyl)thio]phenol (ACI); Phenol, p-[(trifluoromethyl)thio]- (7CI, 8CI); 4-Trifluoromethylmercaptophenol; 4-Trifluoromethylsulfanylphenol; p-[(Trifluoromethyl)thio]phenolAM623334-(trifluoromethylthio)hydroxSCHEMBL518851SCHEMBL518852orb3031174

Datenbank-Bezeichner

CAS: 461-84-7
PubChem CID: 3815158
DTXSID: DTXSID90396803
EC Number: 620-583-0
Nikkaji: J1.730.849A

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 3,3
Polarare Oberfläche (TPSA): 45,5 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 5
Frei drehbare Bindungen: 1
Schwere Atome: 12
Formalladung: 0
Komplexität: 140

Physikochemische Eigenschaften

Schmelzpunkt: 57 · 57-60 °C (lit.)
Siedepunkt: 77 · 77-78 °C/7 mmHg (lit.)
Dichte: 1.45 · 1.45
Flammpunkt: 57 °C · 57°C
storage temp.: Keep in dark place,Inert atmosphere,Room temperature
Löslichkeit: soluble in Methanol
Aggregatzustand: powder to crystal
pka: 8.53 · 8.53±0.13(Predicted)
Farbe: White to Almost white
InChI: InChI=1S/C7H5F3OS/c8-7(9,10)12-6-3-1-5(11)2-4-6/h1-4,11H
InChIKey: YYCPTWHVKSATQK-UHFFFAOYSA-N
SMILES: C1(O)=CC=C(SC(F)(F)F)C=C1
CAS Datenbank: 461 · 461-84-7(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

H315 (98.2%): Causes skin irritation [Warning Skin corrosion/irritation]

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

Aggregated GHS information provided per 56 reports by companies from 11 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Regulatory InformationStatus: Active Update: 09-05-2023 https://echa.europa.eu/registration-dossier/-/registered-dossier/33907

Hazard Classes and CategoriesSkin Irrit. 2 (98.2%)

Sicherheitsdaten

wgk: 3
hs_code: 2930909899
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-36
hazard_class: IRRITANT, STENCH
Speicherklasse: 11 - Combustible Solids
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3

Chemie und Industrie

Anwendungen

Verwenden4-(Trifluoromethylthio)phenol may be used in the preparation of phenylamino derivative, which is an important intermediate in the synthesis of toltrazuril.