HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
1H-Pyrazol
1H-PYRAZOLE · PYRAZOL · 1H-Pyrazol · Pyrrazole · α-yrromonazole · Pyrazole, pure, 98% · PYRAZOLE · Ryrazole
Identifikatoren & physikalische Daten
| CAS No. | 288-13-1 |
|---|---|
| Summenformel | C3H4N2 |
| Durchschnittliche Molmasse | 68,08 g/mol |
| Monoisotopische Masse | 68,03744813 g/mol |
| SMILES | c1cn[nH]c1 |
| InChIKey | WTKZEGDFNFYCGP-UHFFFAOYSA-N |
| PubChem CID | 1048 |
| ChEMBL | CHEMBL15967 |
| ChEBI | CHEBI:17241 |
| EC No. | 206-017-1 |
| DTXSID | DTXSID2059774 |
| Lokaler Name | 1H-Pyrazol |
Chemische & physikalische Eigenschaften
| XLogP | 0,3 |
|---|---|
| Polarare Oberfläche (TPSA) | 28,7 |
| H-Brücken-Donoren | 1 |
| H-Brücken-Akzeptoren | 1 |
| Frei drehbare Bindungen | 0 |
| Schwere Atome | 5 |
| Formalladung | 0 |
| Komplexität | 28,1 |
| Stoffklassen | Nitrogen Compounds -> Pyrazoles |
| Arzneimittel | Pharmaceuticals -> Listed in ZINC15 |
| SpringerMaterials Properties | 15N nuclear magnetic resonance spectrum |
| LogP (Verteilungskoeffizient) | 0.13 |
| Dampfdruck | 1.19 [mmHg]21Pa at 20℃ |
| Physical Description | LiquidSolid with an odor like pyridine[Merck Index] Colorless crystalline solid[Sigma-Aldrich MSDS] |
| Dissociation Constants | 2.48 (at 25 °C) |
| Collision Cross Section | 125.47 Ų [M+H]+ [CCS Type: DTMethod: stepped-field] |
| Schmelzpunkt | 67-70 °C (lit.) |
| Siedepunkt | 186-188 °C (lit.) |
| Dichte | 1.4088 (rough estimate) |
| Brechungsindex | 1.4203 |
| Flammpunkt | 186-188°C |
| Lagerbedingungen | Store below +30°C. |
| Löslichkeit | Chloroform, MethanolSOLUBLE |
| Aggregatzustand | Crystals or Crystalline Powder |
| pKa (Säurekonstante) | 2.49(at 25℃) |
| Farbe | White to yellow |
| Spezifische Wärmekapazität | Cp(crystal): 1.19 J/(g·K), at 25℃ |
| Merck | 14,7960 |
| BRN | 103775 |
| InChI | 1S/C3H4N2/c1-2-4-5-3-1/h1-3H,(H,4,5) |
| InChIKey | WTKZEGDFNFYCGP-UHFFFAOYSA-N |
| SMILES | c1cn[nH]c1 |
| LogP (Verteilungskoeffizient) | 0.33 at 25℃ |
| CAS Datenbank | 288-13-1(CAS DataBase Reference) |
| NIST chemische Informationen | 1H-Pyrazole(288-13-1) |
| EPA chemische Informationen | Pyrazole (288-13-1) |
Sicherheit & Vorschriften
| GHS-Einstufung | This chemical does not meet GHS hazard criteria for 0.4% (1 of 265) of reports.DangerH302 (98.9%): Harmful if swallowed [Warning Acute toxicity, oral]P260, P261, P262, P264, P264+P265, P270, P271, P273, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P305+P354+P338, P316, P317, P319, P321, P330, P332+P317, P337+P317, P361+P364, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 265 reports by companies from 21 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Regulatorische Informationen | Chemical: 1H-Pyrazole1H-Pyrazole is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of 1H-Pyrazole 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: 26-02-2019 https://echa.europa.eu/registration-dossier/-/registered-dossier/23403Pyrazole: Does not have an individual approval but may be used under an appropriate group standard |
| Gefahrenübersicht | Equivocal evidence of teratogenicity in miceTeratogenic effects observed in intraperitoneal study of rats (route of administration not relevant to humans)[REPROTOX] Causes zonal hepatitis and coma in oral lethal-dose studies of rats[RTECS] A skin and strong eye irritantHarmful by ingestionTeratogenicity observed in rats[Sigma-Aldrich MSDS] |
| Hazard Classes and Categories | Acute Tox. 4 (98.9%) |
| 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) | 1 |
| TSCA-Inventar-Status | TSCA listed |
| UN-Transportnummer | 2811 |
| Zollcode | 29331990 |
| RTECS-Nr. | UQ4900000 |
| R-Sätze (R) | 22-36/37/38-52-20/21/22 |
| Toxizität | LD50 (24 hr) in rats, mice (mmol/kg): 19, 21 i.v.21, 22 orally (Magnussen) |
| Gefahrensymbole | Xn |
| Sicherheitshinweise (S) | 26-36/37-61-37/39-36 |
| Gefahrenklasse | 6.1(b)Acute Tox. 3 DermalAcute Tox. 4 OralAquatic Chronic 3Eye Dam. 1Skin Irrit. 2STOT RE 1 |
| Verpackungsgruppe | III |
| Lagerklasse | 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects |
Anwendungen & Verwendung
Verwenden
Pyrazole is used in organic synthesis and asa chelating agent.