Ethyl-5-methylisoxazol-3-carboxylat

Ethyl 5-methylisoxazole-3-carboxylate

HCID 76677CAS 3209-72-1

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Grundinformationen

Standard-SMILES: CCOC(=O)c1cc(C)on1
InChIKey: OCCIGHIQVMLYBZ-UHFFFAOYSA-N
Summenformel: C7H9NO3
Durchschnittliche Molmasse: 155,15 g/mol
Monoisotopische Masse: 155,05824315

Namen und Bezeichner

Bevorzugter Name: Ethyl 5-methylisoxazole-3-carboxylate
IUPAC: ethyl 5-methyl-1,2-oxazole-3-carboxylate
Lokaler Name: Ethyl-5-methylisoxazol-3-carboxylat
Englischer Name: ETHYL 5-METHYLISOXAZOLE-3-CARBOXYLATE
Summenformel: C7H9NO3
Molmasse: 155.15

Namen und Synonyme

Ethyl 5-methylisoxazole-3-carboxylate3209-72-1DTXSID60185887EINECS 221-720-3RefChem:138832DTXCID00108378221-720-3ethyl 5-methyl-1,2-oxazole-3-carboxylateC7H9NO3MFCD000850803-ISOXAZOLECARBOXYLIC ACID, 5-METHYL-, ETHYL ESTER5-Methyl-isoxazole-3-carboxylic acid ethyl ester

Weitere Namen anzeigen

AKOS PAO-1390VITAS-BB TBB0006453-Ethoxycarbonyl-5-methylisoxazoleethyl 5-Methyl-3-isoxazolecarboxylate5-methylisoxazole-3-carboxylate ethylEthyl 5-methylisoxazole-3-carboxylate 95%Ethyl 5-methylisoxazole-3-carboxylate ,97%Ethyl 5-methylisoxazole-3-carboxylate, 95+%

STR09384Ethyl 5-methylisoxazol-3-carboxylateEthyl5-methylisoxazole-3-carboxylateAKOS003672832AS-5027SY061617AMY21973BB 0258841

Datenbank-Bezeichner

CAS: 3209-72-1
PubChem CID: 76677
DTXSID: DTXSID60185887
UNII: 7BQ2R2LV8R
EC Number: 221-720-3
Nikkaji: J24.403A

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1,4
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: 27 · 27-31 °C
Siedepunkt: 77 · 77-79°C 0,5mm
Dichte: 1.139 · 1.139
Flammpunkt: 77 · 77-79°C/0.5mm
storage temp.: 2 · 2-8°C
Aggregatzustand: solid
pka: -5.08 · -5.08±0.50(Predicted)
Wasserlöslichkeit: It is insoluble in water.
InChI: InChI=1S/C7H9NO3/c1-3-10-7(9)6-4-5(2)11-8-6/h4H,3H2,1-2H3
InChIKey: OCCIGHIQVMLYBZ-UHFFFAOYSA-N
SMILES: O1C(C)=CC(C(OCC)=O)=N1
CAS Datenbank: 3209 · 3209-72-1(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

H302+H312+H332 (100%): 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)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.

Gefahrenhinweise

Hazard Classes and CategoriesAcute Tox. 4 (100%)

Sicherheitsdaten

wgk: 3
hs_code: 29349990
safety_code: 24/25
hazard_class: IRRITANT
Speicherklasse: 11 - Combustible Solids

Chemie und Industrie

Anwendungen

VerwendenEthyl 5-methylisoxazole-3-carboxylate, It is an important raw material and intermediate used in Organic Synthesis, Pharmaceuticals, Agrochemicals and Dyestuff.