HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
Cyacetacid
2-CYANOACETOHYDRAZIDE · CYACETACIDE · CYANOACETIC ACID HYDRAZIDE · AB-42 · Cyazid · Helmox · Reacid · Reazid
Identifikatoren & physikalische Daten
| CAS No. | 140-87-4 |
|---|---|
| Summenformel | C3H5N3O |
| Durchschnittliche Molmasse | 99,09 g/mol |
| Monoisotopische Masse | 99,04326179 g/mol |
| SMILES | N#CCC(=O)NN |
| InChIKey | HPHBOJANXDKUQD-UHFFFAOYSA-N |
| PubChem CID | 8820 |
| ChEMBL | CHEMBL2106008 |
| EC No. | 205-437-2 |
| DTXSID | DTXSID9046572 |
| Lokaler Name | Cyacetacid |
Chemische & physikalische Eigenschaften
| XLogP | -1,3 |
|---|---|
| Polarare Oberfläche (TPSA) | 78,9 |
| H-Brücken-Donoren | 2 |
| H-Brücken-Akzeptoren | 3 |
| Frei drehbare Bindungen | 1 |
| Schwere Atome | 7 |
| Formalladung | 0 |
| Komplexität | 111 |
| Schmelzpunkt | 108-110 °C (lit.) |
| Siedepunkt | 185.55°C (rough estimate) |
| Dichte | 1.3131 (rough estimate) |
| Brechungsindex | 1.4500 (estimate) |
| Lagerbedingungen | Keep in dark place,Sealed in dry,Room Temperature |
| Löslichkeit | DMSO : 150 mg/mL (1513.78 mM)almost transparency |
| Aggregatzustand | powder to crystal |
| pKa (Säurekonstante) | pK1:2.34(+2)pK2:11.17(+1) (25°C) |
| Farbe | White to Light yellow to Light orange |
| Merck | 14,2680 |
| BRN | 1751498 |
| InChI | InChI=1S/C3H5N3O/c4-2-1-3(7)6-5/h1,5H2,(H,6,7) |
| InChIKey | HPHBOJANXDKUQD-UHFFFAOYSA-N |
| SMILES | C(NN)(=O)CC#N |
| CAS Datenbank | 140-87-4(CAS DataBase Reference) |
| NIST chemische Informationen | Alpha-cyanoacetic acid, hydrazide(140-87-4) |
Sicherheit & Vorschriften
| Wassergefährdungsklasse (WGK) | 3 |
|---|---|
| UN-Transportnummer | UN 2811 6.1/PG 3 |
| Zollcode | 29280090 |
| RTECS-Nr. | AG4200000 |
| R-Sätze (R) | 20/21/22-36/37/38 |
| Toxizität | mouse,LD50,intraperitoneal,100mg/kg (100mg/kg),National Technical Information Service. Vol. AD277-689, |
| Gefahrensymbole | Xn,Xi |
| hazard_note | Irritant |
| Sicherheitshinweise (S) | 26-28-36/37/39-45 |
| Gefahrenklasse | 6.1Acute Tox. 3 OralEye Irrit. 2Skin Irrit. 2STOT SE 3 |
| Verpackungsgruppe | III |
| Lagerklasse | 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects |
| Gefahrstoffdaten | 140-87-4(Hazardous Substances Data) |
Herstellung & Synthese
synthetische
Cyanoacetic acid hydrazide was obtained by careful addition of hydrazine hydrate to ethyl cyanoacetate in ethanol with stirring at 0°C.[1]