Ethyl 3-tert-butyl-1H-pyrazole-5-carboxylate

HCID 2743509

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Grundinformationen

CAS: 294852-57-6
Standard-SMILES: CCOC(=O)c1cc(C(C)(C)C)[nH]n1
InChIKey: RCXMILPYEKVQLB-UHFFFAOYSA-N
Summenformel: C10H16N2O2
Durchschnittliche Molmasse: 196,25 g/mol
Monoisotopische Masse: 196,12117775

Namen und Bezeichner

Bevorzugter Name: Ethyl 3-tert-butyl-1H-pyrazole-5-carboxylate
IUPAC: Ethyl 3-tert-butyl-1H-pyrazole-5-carboxylate
Englischer Name: Ethyl 3-tert-butyl-1H-pyrazole-5-carboxylate
Summenformel: C10H16N2O2
Molmasse: 196.25

Datenbank-Bezeichner

CAS: 294852-57-6、83405-70-3、916791-97-4
PubChem CID: 2743509
DTXSID: DTXSID10952001
EC Number: 671-530-3、677-334-4

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 2,5
Polarare Oberfläche (TPSA): 55 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 3
Frei drehbare Bindungen: 4
Schwere Atome: 14
Formalladung: 0
Komplexität: 211

Physikochemische Eigenschaften

Siedepunkt: 322.3 · 322.3±30.0 °C(Predicted)
Dichte: 1.077 · 1.077±0.06 g/cm3(Predicted)
storage temp.: 2 · 2-8°C
pka: 11.84 · 11.84±0.10(Predicted)
CAS Datenbank: 916791 · 916791-97-4

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 6 Einträge

Warning

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, 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 4 reports by companies from 1 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.