Methyl-2-oxo-2H-pyran-3-carboxylat

Methyl 2-oxo-2H-pyran-3-carboxylate

HCID 117704CAS 25991-27-9

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Grundinformationen

Standard-SMILES: COC(=O)c1cccoc1=O
InChIKey: GJVZWOMUTYNUCE-UHFFFAOYSA-N
Summenformel: C7H6O4
Durchschnittliche Molmasse: 154,12 g/mol
Monoisotopische Masse: 154,02660867

Namen und Bezeichner

Bevorzugter Name: Methyl 2-oxo-2H-pyran-3-carboxylate
IUPAC: methyl 2-oxopyran-3-carboxylate
Lokaler Name: Methyl-2-oxo-2H-pyran-3-carboxylat
Englischer Name: 3-CARBOMETHOXY-2-PYRONE
Summenformel: C7H6O4
Molmasse: 154.12

Namen und Synonyme

Methyl 2-oxo-2H-pyran-3-carboxylate25991-27-93-Carbomethoxy-2-Pyrone2H-pyran-3-carboxylic acid, 2-oxo-, methyl esterEINECS 247-397-9DTXSID40180653RefChem:814583DTXCID80103144247-397-9InChI=1/C7H6O4/c1-10-6(8)5-3-2-4-11-7(5)9/h2-4H,1Hmethyl 2-oxopyran-3-carboxylateMethyl 2-pyrone-3-carboxylate

Weitere Namen anzeigen

3-Carbomethoxy-2-pyrone,99%3-CARBOMETHOXY-2-PYRONE 99%methyl2-oxopyran-3-carboxylateMETHYL 2-OXO-2 H-PYRAN-3-CARBOXYLATEMethyl 2-oxo-2H-pyran-3-carboxylate 98%METHYL 2-OXO-2H-PYRAN-3-CARBOXYLATE, 99+ %methyl 2-oxopyran-3-carboxylate - [M85983]

MFCD00075443(methoxycarbonyl)pyranoneMethyl2-oxo-2H-pyran-3-carboxylatePS-9796SY035712CS-00911752-Oxo-2H-pyran-3-carboxylic acid methyl esterSCHEMBL1137507

Datenbank-Bezeichner

CAS: 25991-27-9
PubChem CID: 117704
DTXSID: DTXSID40180653
EC Number: 247-397-9
Nikkaji: J307.791H

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 0,8
Polarare Oberfläche (TPSA): 52,6 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 4
Frei drehbare Bindungen: 2
Schwere Atome: 11
Formalladung: 0
Komplexität: 249

Physikochemische Eigenschaften

Schmelzpunkt: 75 · 75-77 °C (lit.)
Siedepunkt: 146 · 146-148 °C/0.75 mmHg (lit.)
Dichte: 1.1993 · 1.1993 (rough estimate)
Brechungsindex: 1.43 · 1.4300 (estimate)
Flammpunkt: 146 · 146-148°C/0.75mm
storage temp.: Sealed in dry,Room Temperature
Aggregatzustand: powder
BRN: 1424749 · 1424749
InChI: InChI=1S/C7H6O4/c1-10-6(8)5-3-2-4-11-7(5)9/h2-4H,1H3
InChIKey: GJVZWOMUTYNUCE-UHFFFAOYSA-N
SMILES: C1(=O)OC=CC=C1C(OC)=O

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

This chemical does not meet GHS hazard criteria for 50% (1 of 2) 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 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Hazard Classes and CategoriesSkin Irrit. 2 (50%)

Sicherheitsdaten

F: 21
wgk: 3
hs_code: 2932209090
risk_code: 22
hazard_code: Xn
safety_code: 22-24/25
Speicherklasse: 11 - Combustible Solids

Chemie und Industrie

Anwendungen

VerwendenMethyl 2-oxo-2H-pyran-3-carboxylate is used as a reagent to investigate alfa, beta-unsaturated carbonyl compounds for their cytotoxic profiles against oral human normal and tumor cells.