1,3-dimethyl-1H-pyrazole-4-carboxylic acid

HCID 1273304

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Grundinformationen

CAS: 78703-53-4
Standard-SMILES: Cc1nn(C)cc1C(=O)O
InChIKey: YALJPBXSARRWTA-UHFFFAOYSA-N
Summenformel: C6H8N2O2
Durchschnittliche Molmasse: 140,14 g/mol
Monoisotopische Masse: 140,0585775

Namen und Bezeichner

Bevorzugter Name: 1,3-dimethyl-1H-pyrazole-4-carboxylic acid
IUPAC: 1,3-dimethylpyrazole-4-carboxylic acid
Englischer Name: 1H-Pyrazole-4-carboxylicacid,1,3-dimethyl-(9CI)
Summenformel: C6H8N2O2
Molmasse: 140.14

Namen und Synonyme

1,3-Dimethyl-1H-pyrazole-4-carboxylic acid78703-53-4DTXSID60361548RefChem:414564DTXCID80312597673-843-01,3-dimethylpyrazole-4-carboxylic acidMFCD004640051,3-Dimethyl-1H-pyrazole-4-carboxylicacidSTK292777AKOS0003008521,3-dimethyl-pyrazole-4-carboxylic acid

Weitere Namen anzeigen

1,3-Dimethyl-1H-pyrazol-4-carboxylic acid1H-Pyrazole-4-carboxylic acid,1,3-dimethyl-1,3-Dimethyl-1H-pyrazole-4-carboxylic acid AldrichCPRPyrazole acid (1,3-dimethyl-1H-pyrazole-4-carboxylic acid)1,3-dimethyl-1H-pyrazole-4-carboxylic acid(SALTDATA: FREE)

BS-132571,3-Dimethyl-1H-pyrazole-4-carboxylic acid, AldrichCPR1H-Pyrazole-4-carboxylic acid, 1,3-dimethyl-BAS 048793801,3-dimethyl-4-pyrazolecarboxylic acidA9878BB 02373141H-Pyrazole-4-carboxylicacid,1,3-dimethyl-(9CI)

Datenbank-Bezeichner

CAS: 78703-53-4
PubChem CID: 1273304
DTXSID: DTXSID60361548
EC Number: 673-843-0

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 0,2
Polarare Oberfläche (TPSA): 55,1 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 3
Frei drehbare Bindungen: 1
Schwere Atome: 10
Formalladung: 0
Komplexität: 149

Physikochemische Eigenschaften

Schmelzpunkt: 182 °C · 182 °C
Siedepunkt: 299.2 · 299.2±20.0 °C(Predicted)
Dichte: 1.28 · 1.28±0.1 g/cm3(Predicted)
storage temp.: Sealed in dry,Room Temperature
Löslichkeit: DMSO (Slightly), Methanol (Slightly)
Aggregatzustand: Solid
pka: 3 · 3+-.0.25(Predicted)
Farbe: Pale Yellow to Yellow
InChI: InChI=1S/C6H8N2O2/c1-4-5(6(9)10)3-8(2)7-4/h3H,1-2H3,(H,9,10)
InChIKey: YALJPBXSARRWTA-UHFFFAOYSA-N
SMILES: N1(C)C=C(C(O)=O)C(C)=N1
CAS Datenbank: 78703 · 78703-53-4

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 3 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.