4-Thiacyclohexanon

Tetrahydrothiopyran-4-one

HCID 66173CAS 1072-72-6

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Grundinformationen

Standard-SMILES: O=C1CCSCC1
InChIKey: OVRJVKCZJCNSOW-UHFFFAOYSA-N
Summenformel: C5H8OS
Durchschnittliche Molmasse: 116,18 g/mol
Monoisotopische Masse: 116,02958588

Namen und Bezeichner

Bevorzugter Name: Tetrahydrothiopyran-4-one
IUPAC: thian-4-one
Lokaler Name: 4-Thiacyclohexanon
Englischer Name: Tetrahydrothiopyran-4-one
Summenformel: C5H8OS
Molmasse: 116.18

Namen und Synonyme

Tetrahydrothiopyran-4-oneTetrahydro-4H-thiopyran-4-onePenthianone4-Thiacyclohexanone4H-Thiopyran-4-one, tetrahydro-dihydro-2H-thiopyran-4(3H)-oneTetrahydrothiopyranone4-THIACYCLOHEXAN-1-ONEUNII-667X5M356L4-tetrahydrothiopyranoneTetrahydrothia-4-pyranoneEINECS 214-015-7

Weitere Namen anzeigen

THIAN-4-ONE4-OXOTHIANE4-Oxothiane>THIAN-3-ONEOXIME4-Thiacyclohexanon

NSC-41599667X5M356L4h-tetrahydrothiopyran-4-oneTetrahydro-4H-thiapyran-4-oneTETRAHYDROTHIAPYRAN-4-ONEDTXSID40147948RefChem:188717DTXCID6070439

Datenbank-Bezeichner

CAS: 1072-72-6
PubChem CID: 66173
DTXSID: DTXSID40147948
UNII: 667X5M356L
EC Number: 214-015-7
Nikkaji: J113.728J

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 0,3
Polarare Oberfläche (TPSA): 42,4 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 2
Frei drehbare Bindungen: 0
Schwere Atome: 7
Formalladung: 0
Komplexität: 72,1

Experimentelle und physikochemische Eigenschaften

SpringerMaterials PropertiesSchoenflies notation

Physikochemische Eigenschaften

Schmelzpunkt: 60 · 60-64 °C (lit.)
Siedepunkt: 140.82 °C · 140.82°C (estimate)
Dichte: 1.05 · 1.050 (estimate)
Brechungsindex: 1.51 · 1.5100 (estimate)
storage temp.: Inert atmosphere,Room Temperature
Löslichkeit: Acetonitrile (Slightly), Chloroform (Slightly)
Aggregatzustand: Crystalline Solid
Farbe: White to pale yellow
BRN: 106464 · 106464
InChI: InChI=1S/C5H8OS/c6-5-1-3-7-4-2-5/h1-4H2
InChIKey: OVRJVKCZJCNSOW-UHFFFAOYSA-N
SMILES: C1SCCC(=O)C1
LogP: 0.49 · 0.490 (est)
CAS Datenbank: 1072 · 1072-72-6(CAS DataBase Reference)
NIST chemische Informationen: 4 H-Thiopyran-4-one, · 4H-Thiopyran-4-one, tetrahydro-(1072-72-6)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

This chemical does not meet GHS hazard criteria for 8.3% (1 of 12) of reports.

Warning

H315 (50%): 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 12 reports by companies from 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Regulatory Information · 2 Einträge

Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)

4H-Thiopyran-4-one, tetrahydro-: Does not have an individual approval but may be used under an appropriate group standard

Hazard Classes and CategoriesSkin Irrit. 2 (50%)

Sicherheitsdaten

wgk: 3
hs_code: 29349990
risk_code: 36/37/38
hazard_code: Xi
safety_code: 22-24/25
hazard_class: IRRITANT
Speicherklasse: 11 - Combustible Solids

Chemie und Industrie

Anwendungen · 1 Eintrag

VerwendenTetrahydro-4H-thiopyran-4-one is a cyclic carbonyl compound used as a reactant in the stereoselective preparation of [aryl(nitro)ethyl] carbonyl compounds via asymmetric Michael addition to nitroolefins catalyzed by chiral pyrrolidine-pyridine conjugate bases.