Ethyl 5-methylisoxazole-4-carboxylate

HCID 7009317

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Grundinformationen

CAS: 51135-73-0
Standard-SMILES: CCOC(=O)c1cnoc1C
InChIKey: KOMSQTMQKWSQDW-UHFFFAOYSA-N
Summenformel: C7H9NO3
Durchschnittliche Molmasse: 155,15 g/mol
Monoisotopische Masse: 155,05824315

Namen und Bezeichner

Bevorzugter Name: Ethyl 5-methylisoxazole-4-carboxylate
IUPAC: ethyl 5-methyl-1,2-oxazole-4-carboxylate
Englischer Name: Ethyl 5-methylisoxazole-4-carboxylate
Summenformel: C7H9NO3
Molmasse: 155.15

Namen und Synonyme

Ethyl 5-methylisoxazole-4-carboxylate51135-73-0DTXSID30426552RefChem:344409DTXCID60377386625-158-3ethyl 5-methyl-1,2-oxazole-4-carboxylateMFCD01631119Ethyl 5-methyl-4-isoxazolecarboxylateEthyl 5-m+C3117ethyl-4-isoxazolecarboxylateHAL7837VWSSCHEMBL3884597

Weitere Namen anzeigen

5-METHYL-4-ISOXAZOLECARBOXYLATEETHYL 3-METHYLPYRAZOLE-4-CARBOXYLATEEthyl-5-methylisoxzaole-4 carboxylateethyl 5-methylisoxazol-4-yl-carboxylate3-ethyl-5-methyl-1H-pyrazole-4-carboxylate5-Methylisoxazole-4-carboxylic acid ethyl ester5-methyl-4-isoxazolecarboxylic acid ethyl ester

KOMSQTMQKWSQDW-UHFFFAOYSA-NEthyl5-methylisoxazole-4-carboxylateSBB087055STL134806ethyl-5-methylisoxazole-4-carboxylateAKOS005255272AC-4751Ethyl 5-methylisoxazol-4-yl carboxylate

Datenbank-Bezeichner

CAS: 51135-73-0
PubChem CID: 7009317
DTXSID: DTXSID30426552
UNII: HAL7837VWS
EC Number: 625-158-3
Nikkaji: J396.783B

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1
Polarare Oberfläche (TPSA): 52,3 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 4
Frei drehbare Bindungen: 3
Schwere Atome: 11
Formalladung: 0
Komplexität: 149

Physikochemische Eigenschaften

Schmelzpunkt: 49 · 49-52°C
Siedepunkt: 95 · 95-97°C 15mm
Dichte: 1.118 g/mL · 1.118 g/mL at 25 °C
Brechungsindex: 1.4597 · 1.4597
Flammpunkt: 95 · 95-97°C/15mm
storage temp.: Sealed in dry,Room Temperature
Löslichkeit: Chloroform, Methanol
Aggregatzustand: Solid
pka: -3.53 · -3.53±0.50(Predicted)
Farbe: Yellow
BRN: 122097 · 122097
InChI: 1S/C7H9NO3/c1-3-10-7(9)6-4-8-11-5(6)2/h4H,3H2,1-2H3
InChIKey: KOMSQTMQKWSQDW-UHFFFAOYSA-N
SMILES: CCOC(=O)c1cnoc1C
CAS Datenbank: 51135 · 51135-73-0(CAS DataBase Reference)

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 39 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.