Methyltetrahydro-4-oxo-3-thenoat

3-Thiophenecarboxylic acid, tetrahydro-4-oxo-, methyl ester

HCID 98424CAS 22097-90-1

Teilstruktursuche Ähnliche Strukturen suchen

Grundinformationen

Standard-SMILES: COC(=O)C1CSCC1=O
InChIKey: LEAKUJFYXNILRB-UHFFFAOYSA-N
Summenformel: C6H8O3S
Durchschnittliche Molmasse: 160,19 g/mol
Monoisotopische Masse: 160,01941512

Namen und Bezeichner

Bevorzugter Name: 3-Thiophenecarboxylic acid, tetrahydro-4-oxo-, methyl ester
IUPAC: methyl 4-oxothiolane-3-carboxylate
Lokaler Name: Methyltetrahydro-4-oxo-3-thenoat
Englischer Name: Methyl 4-oxotetrahydrothiophene-3-carboxylate
Summenformel: C6H8O3S
Molmasse: 160.19

Namen und Synonyme

2689-68-13-Thiophenecarboxylic acid, tetrahydro-4-oxo-, methyl ester4-Carbomethoxy-3-thiophanoneMethyl tetrahydro-4-oxo-3-thiophenecarboxylateMethyl tetrahydro-4-oxo-3-thenoateEINECS 220-256-9NSC 127560DTXSID40863010RefChem:505469DTXCID20811695220-256-9Methyl 4-Oxotetrahydrothiophene-3-carboxylate

Weitere Namen anzeigen

AKOS 926154-CARBOMETHOXYTETRAHYDRO-3-THIOPHENE3-Carbomethoxytetrahydrothiophene-4-oneMETHYL 3-OXOTETRAHYDROTHIOPHENE4-CARBOXYLATEMethyl-4-Oxo-Tetrahydro Thiphene-3-CarboxylateMethyl 4-oxotetrahydrothiophene-3-carboxylate ,97%Methyl 4-oxotetrahydrothiophene-3-carboxylate, 95+%

methyl 4-oxothiolane-3-carboxylateMFCD000523814-Carbomethoxytetrahydro-3-thiophenoneTetrahydro-4-oxo-3-thiophenecarboxylic acid methyl ester22097-90-1Methyl 3-oxotetrahydrothiophene-4-carboxylateNSC-127560Methyl4-oxo-tetrahydrothiophene-3-carboxylate

Datenbank-Bezeichner

CAS: 22097-90-1、2689-68-1
PubChem CID: 98424
DTXSID: DTXSID40863010
UNII: WEE9GZ2W2C
EC Number: 220-256-9
Nikkaji: J192.199A

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 0,5
Polarare Oberfläche (TPSA): 68,7 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 4
Frei drehbare Bindungen: 2
Schwere Atome: 10
Formalladung: 0
Komplexität: 166

Physikochemische Eigenschaften

Schmelzpunkt: 37 · 37-38 °C
Siedepunkt: 95 °C · 95 °C
Dichte: 1.309 · 1.309±0.06 g/cm3(Predicted)
storage temp.: 2 · 2-8°C(protect from light)
Löslichkeit: Chloroform
Aggregatzustand: Solid
pka: 10.52 · 10.52±0.20(Predicted)
Farbe: Light Yellow
InChI: InChI=1S/C6H8O3S/c1-9-6(8)4-2-10-3-5(4)7/h4H,2-3H2,1H3
InChIKey: LEAKUJFYXNILRB-UHFFFAOYSA-N
SMILES: C1SCC(=O)C1C(OC)=O
EPA chemische Informationen: 3 · 3-Thiophenecarboxylic acid, tetrahydro-4-oxo-, methyl ester (2689-68-1)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

H302+H312+H332 (25%): Harmful if swallowed, in contact with skin or if inhaled [Warning Acute toxicity, oral; acute toxicity, dermal; acute toxicity, inhalation]

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 4 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.