4-((Trifluoromethyl)thio)benzenemethanol

HCID 2777870CAS 56456-52-1

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Grundinformationen

Standard-SMILES: OCc1ccc(SC(F)(F)F)cc1
InChIKey: KCWQNXIWNNTUIJ-UHFFFAOYSA-N
Summenformel: C8H7F3OS
Durchschnittliche Molmasse: 208,2 g/mol
Monoisotopische Masse: 208,0169705

Namen und Bezeichner

Bevorzugter Name: 4-((Trifluoromethyl)thio)benzenemethanol
IUPAC: [4-(trifluoromethylsulfanyl)phenyl]methanol
Englischer Name: 4-(Trifluoromethylthio)benzyl alcohol
Summenformel: C8H7F3OS
Molmasse: 208.2

Namen und Synonyme

4-[(Trifluoromethyl)thio]benzenemethanol4-((Trifluoromethyl)thio)benzenemethanolRefChem:5100034-(Trifluoromethylthio)benzyl alcohol56456-52-1(4-((trifluoromethyl)thio)phenyl)methanol[4-(trifluoromethylsulfanyl)phenyl]methanol4-trifluomethylthio benzyl alcoholMFCD002363424-trifluoromethylthiobenzyl alcohol{4-[(trifluoromethyl)sulfanyl]phenyl}methanol(4-(Trifluoromethylthio)phenyl)methanol

Weitere Namen anzeigen

RARECHEM AL BD 03684-(TRIFLUOMETHYLTHIO)BENZYL ALCOHOL4-(Trifluoromethylthio)benzoly Alcohol4-(Trifluoromethylthio)benzylalcohol98%4-(Trifluoromethylthio)benzyl alcohol 98%4-(Trifluoromethylthio)benzyl alcohol, 97+%Benzenemethanol, 4-[(trifluoromethyl)thio]-

4-Trifluoromethylsulfanylbenzoic acid[4-(trifluoromethylthio)phenyl]methanol[4-(trifluoromethylthio)phenyl]methan-1-ol(4-[(trifluoromethyl)sulfanyl]phenyl)methanol4-tri(4-trifluoromethylsulfanyl-phenyl)-methanolSCHEMBL95318SCHEMBL95319

Datenbank-Bezeichner

CAS: 56456-52-1
PubChem CID: 2777870
DTXSID: DTXSID40380691
EC Number: 671-796-0

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 2,8
Polarare Oberfläche (TPSA): 45,5 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 5
Frei drehbare Bindungen: 2
Schwere Atome: 13
Formalladung: 0
Komplexität: 152

Physikochemische Eigenschaften

Schmelzpunkt: 49 · 49-54 °C(lit.)
Siedepunkt: 197.5 · 197.5±40.0 °C(Predicted)
Dichte: 1.38 · 1.38±0.1 g/cm3(Predicted)
Flammpunkt: 230 °F · >230 °F
storage temp.: 2 · 2-8°C, stored under nitrogen
Löslichkeit: Chloroform, Dichloromethane
pka: 13.96 · 13.96±0.10(Predicted)
Aggregatzustand: Solid
Farbe: White
BRN: 8616292 · 8616292
CAS Datenbank: 56456 · 56456-52-1(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract 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 5 reports by companies from 2 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 CategoriesSkin Irrit. 2 (100%)；Eye Irrit. 2 (100%)；STOT SE 3 (100%)

Sicherheitsdaten

wgk: 3
hs_code: 2906290090
risk_code: 36/37/38
hazard_code: Xi
hazard_note: Irritant/Stench
safety_code: 26-36

Chemie und Industrie

Anwendungen

Verwenden4-(Trifluoromethylthio)benzyl alcohol is used for preparation of substituted heteroaryl- and phenylsulfamoyl compounds as peroxisome proliferator activator receptor (PPAR) agonists.