Tetrahydro-2H-thiopyran-4-ol

HCID 576296CAS 29683-23-6

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Grundinformationen

Standard-SMILES: OC1CCSCC1
InChIKey: YODQQARABJQLIP-UHFFFAOYSA-N
Summenformel: C5H10OS
Durchschnittliche Molmasse: 118,2 g/mol
Monoisotopische Masse: 118,04523594

Namen und Bezeichner

Bevorzugter Name: Tetrahydro-2H-thiopyran-4-ol
IUPAC: thian-4-ol
Englischer Name: Tetrahydrothiopyran-4-ol 97
Summenformel: C5H10OS
Molmasse: 118.2

Namen und Synonyme

Tetrahydro-2H-thiopyran-4-ol29683-23-6DTXSID40341863RefChem:897109DTXCID00292943800-363-2thian-4-olTetrahydrothiopyran-4-ol2H-Thiopyran-4-ol, tetrahydro-MFCD02942489Tetrahydrothiapyran-4-ol4-hydroxytetrahydrothiopyran

Weitere Namen anzeigen

4-HydroxythianeTetrahydrothiophene-4-olThiopyran-4-ol, tetrahydro-Tetrahydro-2H-thiopyran-4-OTetrahydrothiopyran-4-ol 974-hydroxy-tetrahydro-2H-thiopyran

SCHEMBL2041793-hydroxypentamethylene sulfideDS-1734SY019603T3373EN300-211456Thiacyclohexane-4-oltetrahydro-4H-thiopyran-4-ol

Datenbank-Bezeichner

CAS: 29683-23-6
PubChem CID: 576296
DTXSID: DTXSID40341863
EC Number: 800-363-2
Nikkaji: J2.212.997J

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 0,7
Polarare Oberfläche (TPSA): 45,5 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 2
Frei drehbare Bindungen: 0
Schwere Atome: 7
Formalladung: 0
Komplexität: 50

Physikochemische Eigenschaften

Schmelzpunkt: 47 · 47-51 °C (lit.)
Siedepunkt: 70 °C/0.05mmHg · 70°C/0.05mmHg(lit.)
Dichte: 1.148 · 1.148±0.06 g/cm3(Predicted)
Flammpunkt: 230 °F · >230 °F
storage temp.: 2 · under inert gas (nitrogen or Argon) at 2-8°C
Aggregatzustand: powder to lump
pka: 14.56 · 14.56±0.20(Predicted)
Farbe: White to Almost white
InChI: 1S/C5H10OS/c6-5-1-3-7-4-2-5/h5-6H,1-4H2
InChIKey: YODQQARABJQLIP-UHFFFAOYSA-N
SMILES: OC1CCSCC1

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

This chemical does not meet GHS hazard criteria for 33.3% (1 of 3) of reports.

Warning

H302 (66.7%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, 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.