Ethyl 5-methyl-1,3,4-oxadiazole-2-carboxylate

HCID 13407467

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Grundinformationen

CAS: 37641-36-4
Standard-SMILES: CCOC(=O)c1nnc(C)o1
InChIKey: WSWXWCDHGTWBRW-UHFFFAOYSA-N
Summenformel: C6H8N2O3
Durchschnittliche Molmasse: 156,14 g/mol
Monoisotopische Masse: 156,05349212

Namen und Bezeichner

Bevorzugter Name: Ethyl 5-methyl-1,3,4-oxadiazole-2-carboxylate
IUPAC: ethyl 5-methyl-1,3,4-oxadiazole-2-carboxylate
Englischer Name: 5-Methyl-[1,3,4]oxadiazole-2-carboxylic acid ethyl ester
Summenformel: C6H8N2O3
Molmasse: 156.14

Namen und Synonyme

Ethyl 5-methyl-1,3,4-oxadiazole-2-carboxylate37641-36-41,3,4-Oxadiazole-2-carboxylic acid, 5-methyl-, ethyl esterDTXSID80539808RefChem:595807DTXCID70490595827-149-15-METHYL-[1,3,4]OXADIAZOLE-2-CARBOXYLIC ACID ETHYL ESTERMFCD087526035-Methyl-1,3,4-Oxadiazole-2-carboxylic acid ethyl esterCRE3ZGP7GBEthyl5-Methyl-1,3,4-oxadiazole-2-carboxylate

Weitere Namen anzeigen

2-carboxyethyl-5-Methyl-1,3,4-oxadiazole5-Methyl-1,3,4-oxadiazole-2-carboxylic ethyl ester

SCHEMBL3151430MBA64136SBB018899AKOS005141674AB48937SY022767TS-00084CS-0139096

Datenbank-Bezeichner

CAS: 37641-36-4
PubChem CID: 13407467
DTXSID: DTXSID80539808
UNII: CRE3ZGP7GB
EC Number: 827-149-1
Nikkaji: J3.587.711H

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 0,7
Polarare Oberfläche (TPSA): 65,2 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 5
Frei drehbare Bindungen: 3
Schwere Atome: 11
Formalladung: 0
Komplexität: 151

Physikochemische Eigenschaften

Schmelzpunkt: 43 · 43-45℃
Siedepunkt: 238 ℃ · 238℃
Dichte: 1.207 · 1.207
Flammpunkt: 98 ℃ · 98℃
storage temp.: 2 · 2-8°C
pka: -4.1 · -4.10±0.10(Predicted)
InChI: InChI=1S/C6H8N2O3/c1-3-10-6(9)5-8-7-4(2)11-5/h3H2,1-2H3
InChIKey: WSWXWCDHGTWBRW-UHFFFAOYSA-N
SMILES: O1C(C)=NN=C1C(OCC)=O

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]；H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (100%): 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 2 reports by companies from 2 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.