Grundinformationen
- Standard-SMILES
OCc1ccc(Sc2ccccc2)cc1- InChIKey
PGOAWMRWDZJQTB-UHFFFAOYSA-N- Summenformel
- C13H12OS
- Durchschnittliche Molmasse
- 216,3 g/mol
- Monoisotopische Masse
- 216,06088618
Namen und Bezeichner
- Bevorzugter Name
- p-(Phenylthio)benzyl alcohol
- IUPAC
- (4-phenylsulfanylphenyl)methanol
- Englischer Name
- p-(phenylthio)benzyl alcohol
- Summenformel
- C13H12OS
- Molmasse
- 216.3
Namen und Synonyme
Weitere Namen anzeigen
Datenbank-Bezeichner
- CAS
6317-56-2- PubChem CID
- 80593
- DTXSID
DTXSID10212511- UNII
- TMD9BW7WU5
- EC Number
- 228-658-6
- Nikkaji
- J206.909A
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 3,1
- Polarare Oberfläche (TPSA)
- 45,5 Ų
- H-Brücken-Donoren
- 1
- H-Brücken-Akzeptoren
- 2
- Frei drehbare Bindungen
- 3
- Schwere Atome
- 15
- Formalladung
- 0
- Komplexität
- 169
Physikochemische Eigenschaften
- Schmelzpunkt
- 46 · 46-48°C
- Siedepunkt
- 390.2 · 390.2±25.0 °C(Predicted)
- Dichte
- 1.21 · 1.21±0.1 g/cm3(Predicted)
- storage temp.
- -20 °C · Sealed in dry,Store in freezer, under -20°C
- Löslichkeit
- DMSO (Slightly), Methanol (Slightly)
- Aggregatzustand
- Solid
- pka
- 14.26 · 14.26±0.10(Predicted)
- Farbe
- Pale Beige to Light Beige
- InChI
- InChI=1S/C13H12OS/c14-10-11-6-8-13(9-7-11)15-12-4-2-1-3-5-12/h1-9,14H,10H2
- InChIKey
- PGOAWMRWDZJQTB-UHFFFAOYSA-N
- SMILES
- C1(CO)=CC=C(SC2=CC=CC=C2)C=C1
Sicherheit und Regulatorisches
GHS-Klassifizierung
GHS Classification
This chemical does not meet GHS hazard criteria for 66.7% (2 of 3) of all reports.
Warning
H302 (33.3%): Harmful if swallowed [Warning Acute toxicity, oral];H315 (33.3%): Causes skin irritation [Warning Skin corrosion/irritation];H319 (33.3%): Causes serious eye irritation [Warning Serious eye damage/eye irritation];H335 (33.3%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 3 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.;Reported as not meeting GHS hazard criteria per 2 of 3 reports by companies.;There is 1 notification provided by 1 of 3 reports by companies with hazard statement code(s).;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
Sicherheitsdaten
- Alarmwort
- Warnung
- Gefahrenhinweise
- Code Gefahrenhinweise Gefahrenklasse Abteilung Alarmwort Symbol P-Code H302
Chemie und Industrie
Anwendungen
VerwendenAn impurity of Fenticonazole nitrate (F279250), a new potent antimycotic compound.
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