Grundinformationen
- CAS
3112-31-0- Standard-SMILES
O=C(O)c1cc(C(=O)O)[nH]n1- InChIKey
YDMVPJZBYSWOOP-UHFFFAOYSA-N- Summenformel
- C5H4N2O4
- Durchschnittliche Molmasse
- 156,1 g/mol
- Monoisotopische Masse
- 156,01710661
Überblick
structure in first source
Namen und Bezeichner
- Bevorzugter Name
- Pyrazole-3,5-dicarboxylic acid
- IUPAC
- 1H-pyrazole-3,5-dicarboxylic acid
- Lokaler Name
- Pyrazol-3,5-dicarbonsuremonohydrat
- Englischer Name
- 3,5-Pyrazoledicarboxylic acid
- Summenformel
- C5H4N2O4
- Molmasse
- 156.1
Namen und Synonyme
3112-31-03,5-Pyrazoledicarboxylic acidPyrazole-3,5-dicarboxylic acidWHA5GF9D4DPyrazole-3,5-dicarboxylic acid monohydrateDTXSID90185057NSC-51108RefChem:870465DTXCID00107548221-474-71H-Pyrazole-3,5-dicarboxylic acidMFCD00005235
Weitere Namen anzeigen
3,5-PYRAZOLEDICARBOXYLIC ACID HYDRATELABOTEST-BB LT004517753,5-Dicarboxy-1H-pyrazolePyrazole-3,5-dicarboxylate3,5-pyrazoledicarboxylic aci,5-Pyrazoledicarboxylic acid3,6-PYRAZOLEDICARBOXYLIC ACID
3,5-pyrazole-dicarboxylic acidCS-D0468CHEMBL20710143,5-Pyrazole dicarboxylic acidN,N-Dibenzyl-p-phenylenediamine1H-Pyrazole-3,5-dicarboxylicacidEINECS 221-474-7AM9904
Datenbank-Bezeichner
- CAS
3112-31-0- PubChem CID
- 76559
- DTXSID
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- -0,1
- Polarare Oberfläche (TPSA)
- 103 Ų
- H-Brücken-Donoren
- 3
- H-Brücken-Akzeptoren
- 5
- Frei drehbare Bindungen
- 2
- Schwere Atome
- 11
- Formalladung
- 0
- Komplexität
- 193
Physikochemische Eigenschaften
- Schmelzpunkt
- 292 · 292-295 °C (dec.)(lit.)
- Siedepunkt
- 614.4 · 614.4±40.0 °C(Predicted)
- Dichte
- 1.814 · 1.814±0.06 g/cm3(Predicted)
- storage temp.
- Keep in dark place,Sealed in dry,Room Temperature
- pka
- 3.24 · 3.24±0.10(Predicted)
- Aggregatzustand
- Crystalline Powder
- Farbe
- White
- InChI
- InChI=1S/C5H4N2O4/c8-4(9)2-1-3(5(10)11)7-6-2/h1H,(H,6,7)(H,8,9)(H,10,11)
- InChIKey
- YDMVPJZBYSWOOP-UHFFFAOYSA-N
- SMILES
- N1C(C(O)=O)=CC(C(O)=O)=N1
- CAS Datenbank
- 3112 · 3112-31-0(CAS DataBase Reference)
Sicherheit und Regulatorisches
Sicherheitsangaben dienen nur zur Orientierung und ersetzen weder das Sicherheitsdatenblatt (SDB) des Lieferanten noch geltende Vorschriften oder eine fachliche Bewertung.
GHS-Klassifizierung
GHS Classification
This chemical does not meet GHS hazard criteria for 50% (1 of 2) of reports.
Warning
H315 (50%): Causes skin irritation [Warning Skin corrosion/irritation]
P264, P264+P265, P280, P302+P352, P305+P351+P338, P321, P332+P317, P337+P317, and P362+P364 (click each P-code to see the statement)
Aggregated GHS information provided per 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Gefahrenhinweise
Hazard Classes and CategoriesSkin Irrit. 2 (50%)
Sicherheitsdaten
- wgk
- 3
- hs_code
- 29331990
- risk_code
- 36/37/38
- safety_code
- 22-24/25
Chemie und Industrie
Anwendungen
Verwenden3,5-Pyrazoledicarboxylic acid serves as a ligand for synthesizing metal complexes and coordination polymers. It forms complexes with lanthanides such as cerium(III), lanthanum(III), neodymium(III), praseodymium, samarium, europium, gadolinium, terbium, dysprosium, holmium, and erbium. These ligands function as effective bridges to assemble lanthanide-based metal-organic frameworks (MOFs) with varied photophysical and magnetic properties. Hydrothermal reactions of the acid with simple alkaline salts or hydroxides yield new coordination compounds at different pH levels. In mixed-ligand systems, 3,5-pyrazoledicarboxylic acid is used with oxalic acid and terbium nitrate in hydrothermal synthesis to produce specific lanthanide complexes[1-4].
Vor- und nachgelagerte Produkte
Vorgelagerte Rohstoffe
Zugehörige Reaktionen
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