Methyltetrahydro-3-oxo-2-thenoat
2-Thiophenecarboxylic acid, tetrahydro-3-oxo-, methyl ester
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Grundinformationen
- CAS
2689-69-2- Standard-SMILES
COC(=O)C1SCCC1=O- InChIKey
TUSSXVYKOOVOID-UHFFFAOYSA-N- Summenformel
- C6H8O3S
- Durchschnittliche Molmasse
- 160,19 g/mol
- Monoisotopische Masse
- 160,01941529
Namen und Bezeichner
- Bevorzugter Name
- 2-Thiophenecarboxylic acid, tetrahydro-3-oxo-, methyl ester
- IUPAC
- methyl 3-oxothiolane-2-carboxylate
- Lokaler Name
- Methyltetrahydro-3-oxo-2-thenoat
- Englischer Name
- Methyl 3-oxotetrahydrothiophene-2-carboxylate
- Summenformel
- C6H8O3S
- Molmasse
- 160.19
Namen und Synonyme
2689-69-22-Thiophenecarboxylic acid, tetrahydro-3-oxo-, methyl esterMethyl tetrahydro-3-oxo-2-thenoateEINECS 220-257-4DTXSID00863011RefChem:483788DTXCID80811696220-257-4Methyl 3-oxotetrahydrothiophene-2-carboxylatemethyl 3-oxothiolane-2-carboxylateMFCD00156156SCHEMBL3058001
Weitere Namen anzeigen
METHYL 3-OXOTETRAHYDROTHIOPHENE-2-CARBO&methyl tetrahydrothiophen-3-one-2-carboxylatetetrahydro-3-oxo-2-thiophenecarboxylicacimethylester3-Oxotetrahydrothiophene-2-carboxylic acid methyl ester3-ketotetrahydrothiophene-2-carboxylic acid methyl esterTetrahydro-3-oxo-2-thiophenecarboxylic acid methyl ester
methyl 3-oxo-2,3,4,5-tetrahydrothiophene-2-carboxylate97% (GCMS)AKOS005146183CS-W0143302-Methoxycarbonyl-3-oxotetrahydrothiopheneSY028006methyl3-oxo-tetrahydrothiophene-2-carboxylateNS00050046
Eigenschaften
Berechnete StruktureigenschaftenWird ergänzt
- XLogP
- 0,5
- Polarare Oberfläche (TPSA)
- 68,7 Ų
- H-Brücken-Donoren
- 0
- H-Brücken-Akzeptoren
- 4
- Frei drehbare Bindungen
- 2
- Schwere Atome
- 10
- Formalladung
- 0
- Komplexität
- 166
Physikochemische Eigenschaften
- Schmelzpunkt
- 38 °C · 38 °C (lit.)
- Siedepunkt
- 232 · 232-254 °C/0.1 mmHg (lit.)
- Dichte
- 1.281 g/mL · 1.281 g/mL at 1.281 °C (lit.)
- Brechungsindex
- 20 · n20/D 1.511(lit.)
- Flammpunkt
- 230 °F · >230 °F
- storage temp.
- 2 · 2-8°C
- Aggregatzustand
- Liquid
- pka
- 11.11 · 11.11±0.20(Predicted)
- Wasserlöslichkeit
- Slightly soluble in water.
- InChI
- 1S/C6H8O3S/c1-9-6(8)5-4(7)2-3-10-5/h5H,2-3H2,1H3
- InChIKey
- TUSSXVYKOOVOID-UHFFFAOYSA-N
- SMILES
- COC(=O)C1SCCC1=O
- EPA chemische Informationen
- 2 · 2-Thiophenecarboxylic acid, tetrahydro-3-oxo-, methyl ester (2689-69-2)
Sicherheit und Regulatorisches
Sicherheitsangaben dienen nur zur Orientierung und ersetzen weder das Sicherheitsdatenblatt (SDB) des Lieferanten noch geltende Vorschriften oder eine fachliche Bewertung.
GHS-Klassifizierung
GHS Classification
Warning
H302 (90.9%): Harmful if swallowed [Warning Acute toxicity, oral]；H315 (11.4%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (11.4%): 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 44 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；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
Regulatory InformationChemical: 2-Thiophenecarboxylic acid, tetrahydro-3-oxo-, methyl ester
Other Safety InformationEvaluation - Chemicals not considered for in depth evaluation - Not commercially active in Australia
Hazard Classes and CategoriesAcute Tox. 4 (90.9%)；Skin Irrit. 2 (11.4%)；Eye Irrit. 2A (100%)；STOT SE 3 (11.4%)
Regulatorische Informationen
Regulatory InformationChemical: 2-Thiophenecarboxylic acid, tetrahydro-3-oxo-, methyl ester
Chemie und Industrie
Verwendung und Herstellung
General Manufacturing Information2-Thiophenecarboxylic acid, tetrahydro-3-oxo-, methyl ester: INACTIVE
Anwendungen
VerwendenMethyl 3-oxotetrahydrothiophene-2-carboxylate is used in the production of dihydro-thiophen-3-one.
Vor- und nachgelagerte Produkte
Vorgelagerte Rohstoffe
Nachgelagerte Produkte
Anbieter60 Anbieter
韶远科技(上海)有限公司4000665055 · [email protected]
毕佳索（上海毕得医药科技股份有限公司）400-6005915 · [email protected]
南京先景医药科技有限公司025-52760886 13073455575 · [email protected]
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