1,1-Dioxo-1lambda6-thiolane-3-carboxylic acid

HCID 428044

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Grundinformationen

CAS: 4785-67-5
Standard-SMILES: O=C(O)C1CCS(=O)(=O)C1
InChIKey: ASRQWTBGINUTIX-UHFFFAOYSA-N
Summenformel: C5H8O4S
Durchschnittliche Molmasse: 164,18 g/mol
Monoisotopische Masse: 164,01432974

Namen und Bezeichner

Bevorzugter Name: 1,1-Dioxo-1lambda6-thiolane-3-carboxylic acid
IUPAC: 1,1-dioxothiolane-3-carboxylic acid
Englischer Name: Tetrahydrothiophene-3-carboxylic acid 1,1-dioxide
Summenformel: C5H8O4S
Molmasse: 164.18

Namen und Synonyme

1,1-dioxo-1lambda6-thiolane-3-carboxylic acidRefChem:410284827-002-14785-67-5tetrahydrothiophene-3-carboxylic acid 1,1-dioxide1,1-dioxothiolane-3-carboxylic acidMFCD068097481,1-Dioxotetrahydrothiophene-3-carboxylic acid1,1-Dioxo-tetrahydro-1lambda*6*-thiophene-3-carboxylic acid1,1-Dioxo-tetrahydro-thiophene-3-carboxylic acid3-Thiophenecarboxylicacid, tetrahydro-, 1,1-dioxide1,1-dioxo-1??-thiolane-3-carboxylic acid

Weitere Namen anzeigen

Tetrahydrothiophen-3-carboxylic acid 1,1-dioxideTetrahydro-3-thiophenecarboxylic acid 1,1-dioxide1,1-DIOXO-TETRAHYDRO-1Λ6-THIOPHENE-3-CARBOXYLIC ACIDAzetidin-3-ylmethyl-methyl-carbamic acid tert-butyl estertetrahydrothiophene-3-carboxylic acid 1,1-dioxide(SALTDATA: FREE)tetrahydro-3-Thiophenecarboxylic acid 1,1-dioxide (7CI 8CI 9CI ACI)3-Thiophenecarboxylic acid, tetrahydro-, 1,1-dioxide (7CI, 8CI, 9CI, ACI)

F3204-0008SCHEMBL283932TETRAHYDROTHIOPHENE-3-CARBOXYLICACID1,1-DIOXIDEDTXSID20330235ASRQWTBGINUTIX-UHFFFAOYSA-NHMS1698N05SBB010446STK787931

Datenbank-Bezeichner

CAS: 4785-67-5
PubChem CID: 428044
DTXSID: DTXSID20330235
EC Number: 827-002-1

Eigenschaften

Berechnete Struktureigenschaften

XLogP: -0,7
Polarare Oberfläche (TPSA): 79,8 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 4
Frei drehbare Bindungen: 1
Schwere Atome: 10
Formalladung: 0
Komplexität: 235

Physikochemische Eigenschaften

Schmelzpunkt: 141 · 141-142 °C
Siedepunkt: 465 · 465.0±38.0 °C(Predicted)
Dichte: 1.526 · 1.526±0.06 g/cm3(Predicted)
storage temp.: 2 · 2-8°C
pka: 3.5 · 3.50±0.20(Predicted)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

H315 (100%): 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 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.