5-tert-Butyl-1H-pyrazole-3-carbaldehyde

HCID 178441082

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Grundinformationen

CAS: 865138-11-0
Standard-SMILES: CC(C)(C)c1cc(C=O)[nH]n1
InChIKey: UPKIRZZYJRVBSJ-UHFFFAOYSA-N
Summenformel: C8H12N2O
Durchschnittliche Molmasse: 152,19 g/mol
Monoisotopische Masse: 152,09496301

Namen und Bezeichner

Bevorzugter Name: 5-tert-Butyl-1H-pyrazole-3-carbaldehyde
IUPAC: 5-tert-butyl-1H-pyrazole-3-carbaldehyde
Englischer Name: 5-tert-Butyl-1H-pyrazole-3-carbaldehyde
Summenformel: C8H12N2O
Molmasse: 152.19

Namen und Synonyme

865138-11-05-tert-Butyl-1H-pyrazole-3-carbaldehydeDTXSID70631082RefChem:304903DTXCID50581834801-157-53-tert-butyl-1H-pyrazole-5-carbaldehyde5-(tert-Butyl)-1H-pyrazole-3-carbaldehydeMFCD098643843-(tert-butyl)-1H-pyrazole-5-carbaldehyde1H-pyrazole-5-carboxaldehyde, 3-(1,1-dimethylethyl)-SCHEMBL2827757

Weitere Namen anzeigen

5-tert-butyl-1H-pyrazole-3-carboxaldehyde5-tert-Butyl-2H-pyrazole-3-carboxaldehyde1H-Pyrazole-3-carboxaldehyde, 5-(1,1-dimethylethyl)-5-tert-butyl-1H-pyrazole-3-carbaldehyde(SALTDATA: FREE)

SCHEMBL24323593SCHEMBL27639619UPKIRZZYJRVBSJ-UHFFFAOYSA-NALBB-010103MFCD12028432AKOS000111482AKOS0221850565-(tert-Butyl)pyrazole-3-carbaldehyde

Datenbank-Bezeichner

CAS: 865138-11-0
PubChem CID: 23157265

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1,7
Polarare Oberfläche (TPSA): 45,8 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 2
Frei drehbare Bindungen: 2
Schwere Atome: 11
Formalladung: 0
Komplexität: 151

Physikochemische Eigenschaften

Aggregatzustand: solid
InChI: 1S/C8H12N2O/c1-8(2,3)7-4-6(5-11)9-10-7/h4-5H,1-3H3,(H,9,10)
InChIKey: UPKIRZZYJRVBSJ-UHFFFAOYSA-N
SMILES: O=C([H])C1=NNC(C(C)(C)C)=C1

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 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 3 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.