3-methyl-1H-pyrazole-4-carbaldehyde

HCID 178434550

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Grundinformationen

CAS: 112758-40-4
Standard-SMILES: Cc1n[nH]cc1C=O
InChIKey: NWDMGTFNIOCVDU-UHFFFAOYSA-N
Summenformel: C5H6N2O
Durchschnittliche Molmasse: 110,11 g/mol
Monoisotopische Masse: 110,04801282

Namen und Bezeichner

Bevorzugter Name: 3-methyl-1H-pyrazole-4-carbaldehyde
IUPAC: 5-methyl-1H-pyrazole-4-carbaldehyde
Englischer Name: 3-Methyl-1H-pyrazole-4-carbaldehyde
Summenformel: C5H6N2O
Molmasse: 110.11

Namen und Synonyme

3-methyl-1H-pyrazole-4-carbaldehyde112758-40-4DTXSID80375001RefChem:280689DTXCID60326031681-304-65-methyl-1H-pyrazole-4-carbaldehyde3-Methyl-1H-pyrazole-4-carboxaldehyde3-Methylpyrazole-4-carbaldehydeMFCD013138224-Formyl-3-methylpyrazole3-methyl-4-formylpyra-zole

Weitere Namen anzeigen

AKOS PAO-0285AKOS BBS-000075111-Methyl Pyrazole-4-Aldehyde4-Formyl-3-methyl-1H-pyrazole3-Methylpyrazole-4-carboxaldehyde3-Methyl-1H-pyrazol-4-carbaldehyde3-methyl-2H-pyrazole-4-carbaldehyde

AKOS0041210351395070-81-1PB32235PS-56931H-pyrazole-4-carboxaldehyde, 5-methyl-3-Methyl-1H-pyrazole-4-carboxaldehyde, 97%F8887-21175-methylpyrazole-4-carbaldehyde

Datenbank-Bezeichner

CAS: 112758-40-4
PubChem CID: 2760056

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 0,1
Polarare Oberfläche (TPSA): 45,8 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 2
Frei drehbare Bindungen: 1
Schwere Atome: 8
Formalladung: 0
Komplexität: 94

Physikochemische Eigenschaften

Schmelzpunkt: 107 · 107-108.5°C
Siedepunkt: 295.9 · 295.9±20.0 °C(Predicted)
Dichte: 1.238 · 1.238±0.06 g/cm3(Predicted)
storage temp.: 2 · 2-8°C
pka: 12.21 · 12.21±0.50(Predicted)
Aggregatzustand: powder to crystal
Farbe: White to Orange to Green
InChIKey: NWDMGTFNIOCVDU-UHFFFAOYSA-N

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

Warning

H302 (88.6%): Harmful if swallowed [Warning Acute toxicity, oral]；H315 (13.6%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (13.6%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (11.4%): 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 44 reports by companies from 4 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.