1,3,5-trimethyl-1H-pyrazole-4-carboxaldehyde

HCID 736515

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Grundinformationen

CAS: 2644-93-1
Standard-SMILES: Cc1nn(C)c(C)c1C=O
InChIKey: HMTUBXVXHHITGO-UHFFFAOYSA-N
Summenformel: C7H10N2O
Durchschnittliche Molmasse: 138,17 g/mol
Monoisotopische Masse: 138,07931295

Namen und Bezeichner

Bevorzugter Name: 1,3,5-trimethyl-1H-pyrazole-4-carboxaldehyde
IUPAC: 1,3,5-trimethylpyrazole-4-carbaldehyde
Englischer Name: 1,3,5-Trimethyl-1H-pyrazole-4-carboxaldehyde
Summenformel: C7H10N2O
Molmasse: 138.17

Namen und Synonyme

1,3,5-Trimethyl-1H-pyrazole-4-carboxaldehydeRefChem:412650681-755-91,3,5-trimethyl-1H-pyrazole-4-carbaldehyde2644-93-11,3,5-trimethylpyrazole-4-carbaldehydeMFCD001596231H-Pyrazole-4-carboxaldehyde, 1,3,5-trimethyl-1,3,5-Trimethylpyrazole-4-carboxaldehyde4-formyl-1,3,5-trimethylpyrazole4-formyl-1,3,5-trSCHEMBL211332

Weitere Namen anzeigen

AKOS B006543AKOS PAO-0265AKOS BBS-00004498ART-CHEM-BB B006543TIMTEC-BB SBB0000124-Formyl-1,3,5-trimethyl-1H-pyrazole1,3,5-TriMethyl-4-pyrazolecarboxaldehyde

DTXSID70353050HMTUBXVXHHITGO-UHFFFAOYSA-NALBB-000091CL3486SBB000012STK299972AKOS000206803CS-W016491

Datenbank-Bezeichner

CAS: 2644-93-1
PubChem CID: 736515
DTXSID: DTXSID70353050
EC Number: 681-755-9
Nikkaji: J3.305.098D

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 0,5
Polarare Oberfläche (TPSA): 34,9 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 2
Frei drehbare Bindungen: 1
Schwere Atome: 10
Formalladung: 0
Komplexität: 138

Physikochemische Eigenschaften

Schmelzpunkt: 71 °C · 71 °C
Siedepunkt: 132 °C/12mm · 132°C/12mm
Dichte: 1.09 · 1.09±0.1 g/cm3(Predicted)
Flammpunkt: 132 °C/12mm · 132°C/12mm
storage temp.: 2 · under inert gas (nitrogen or Argon) at 2-8°C
pka: 1.22 · 1.22±0.10(Predicted)
Aggregatzustand: crystalline solid
Farbe: Light yellow
InChI: 1S/C7H10N2O/c1-5-7(4-10)6(2)9(3)8-5/h4H,1-3H3
InChIKey: HMTUBXVXHHITGO-UHFFFAOYSA-N
SMILES: Cc1nn(C)c(C)c1C=O
CAS Datenbank: 2644 · 2644-93-1(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

Warning

H302 (20%): 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 5 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.