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3,5-Dimethylpyrazol
3,5-DIMETHYL-1H-PYRAZOLE · DimethylPyrazole · 3,5-DIMETHYLPYRAZOL · th564 · u6245 · TH 564 · U 6245 · TIMTEC-BB SBB004377
Identifikatoren & physikalische Daten
| CAS No. | 67-51-6 |
|---|---|
| Summenformel | C5H8N2 |
| Durchschnittliche Molmasse | 96,13 g/mol |
| Monoisotopische Masse | 96,06874826 g/mol |
| SMILES | Cc1cc(C)[nH]n1 |
| InChIKey | SDXAWLJRERMRKF-UHFFFAOYSA-N |
| PubChem CID | 6210 |
| ChEMBL | CHEMBL1828957 |
| ChEBI | CHEBI:229331 |
| EC No. | 200-657-5 |
| DTXSID | DTXSID5058777 |
| Lokaler Name | 3,5-Dimethylpyrazol |
Chemische & physikalische Eigenschaften
| XLogP | 1 |
|---|---|
| Polarare Oberfläche (TPSA) | 28,7 |
| H-Brücken-Donoren | 1 |
| H-Brücken-Akzeptoren | 1 |
| Frei drehbare Bindungen | 0 |
| Schwere Atome | 7 |
| Formalladung | 0 |
| Komplexität | 63,1 |
| Stoffklassen | Nitrogen Compounds -> Pyrazoles |
| SpringerMaterials Properties | Schoenflies notation |
| Dampfdruck | 0.14 [mmHg] |
| Physical Description | CBIWhite crystalline solid[Sigma-Aldrich MSDS] |
| Schmelzpunkt | 105-108 °C (lit.) |
| Siedepunkt | 218 °C (lit.) |
| Dichte | 0,884 g/cm3 |
| Brechungsindex | 1.4739 (estimate) |
| Flammpunkt | 210°C |
| Lagerbedingungen | Sealed in dry,Room Temperature |
| Löslichkeit | methanol: 0.1 g/mL, clearSoluble in water, methanol 0.1 g/mL. |
| pKa (Säurekonstante) | 15.12±0.10(Predicted) |
| Aggregatzustand | Crystalline Powder or Crystals |
| Farbe | White to almost white |
| pH | 6.7 (14g/l, H2O, 20℃) |
| BRN | 106325 |
| InChI | 1S/C5H8N2/c1-4-3-5(2)7-6-4/h3H,1-2H3,(H,6,7) |
| InChIKey | SDXAWLJRERMRKF-UHFFFAOYSA-N |
| SMILES | Cc1cc(C)[nH]n1 |
| LogP (Verteilungskoeffizient) | 1.010 |
| CAS Datenbank | 67-51-6(CAS DataBase Reference) |
| NIST chemische Informationen | 1H-Pyrazole, 3,5-dimethyl-(67-51-6) |
| EPA chemische Informationen | 3,5-Dimethylpyrazole (67-51-6) |
Sicherheit & Vorschriften
| GHS-Einstufung | This chemical does not meet GHS hazard criteria for 4.5% (10 of 220) of reports.WarningH302 (92.7%): Harmful if swallowed [Warning Acute toxicity, oral]P203, P260, P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P318, 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 220 reports by companies from 22 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.Danger |
|---|---|
| Regulatorische Informationen | Chemical: 1H-Pyrazole, 3,5-dimethyl-1H-Pyrazole, 3,5-dimethyl- is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of 1H-Pyrazole, 3,5-dimethyl- are required to report information about their production and use of this chemical to the EPA under the Toxic Substances Control Act (TSCA). (40 eCFR Part 711)Status: Active Update: 01-12-2022 https://echa.europa.eu/registration-dossier/-/registered-dossier/57911H-Pyrazole, 3,5-dimethyl-: Does not have an individual approval but may be used as a component in a product covered by a group standard. It is not approved for use as a chemical in its own right. |
| Gefahrenübersicht | Causes general anesthesia and ataxia in oral lethal-dose studies of mice[RTECS] Prolonged or repeated exposure may cause liver injurySuspected of being toxic to fertility or the developing child[ECHA REACH Registrations] A skin and strong eye irritantHarmful by ingestion[Sigma-Aldrich MSDS] |
| Hazard Classes and Categories | Acute Tox. 4 (92.7%)Acute toxicity (Oral) - Category 4 |
| Unerwünschte Wirkungen | Occupational hepatotoxin - Secondary hepatotoxins: the potential for toxic effect in the occupational setting is based on cases of poisoning by human ingestion or animal experimentation. |
| Wassergefährdungsklasse (WGK) | 3 |
| TSCA-Inventar-Status | TSCA listed |
Anwendungen & Verwendung
Verwenden
3,5-Dimethylpyrazole is used as intermediate for the manufacture of organic dyestuffs and photochemicals. Product Data Sheet