HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
2-Methyl-2-nitropropan-1,3-diol
NMPD · 2-Methyl-2-nitropropane-1,3-diol · Nitroisobutylglycol · Bronopol Impurity 1 · 2-Methyl-2-nitropropanediol · 1,1-Dimethylol-1-nitroethane · 2-methyl-2-nitro-3-propanediol · 2-methyl-2-nitropropan-1,3-diol
Identifikatoren & physikalische Daten
| CAS No. | 77-49-6 |
|---|---|
| Summenformel | C4H9NO4 |
| Durchschnittliche Molmasse | 135,12 g/mol |
| Monoisotopische Masse | 135,05315777 g/mol |
| SMILES | CC(CO)(CO)[N+](=O)[O-] |
| InChIKey | LOTYADDQWWVBDJ-UHFFFAOYSA-N |
| PubChem CID | 6480 |
| ChEMBL | CHEMBL3186268 |
| EC No. | 201-031-4 |
| DTXSID | DTXSID5041437 |
| Lokaler Name | 2-Methyl-2-nitropropan-1,3-diol |
Chemische & physikalische Eigenschaften
| XLogP | -1,1 |
|---|---|
| Polarare Oberfläche (TPSA) | 86,3 |
| H-Brücken-Donoren | 2 |
| H-Brücken-Akzeptoren | 4 |
| Frei drehbare Bindungen | 2 |
| Schwere Atome | 9 |
| Formalladung | 0 |
| Komplexität | 104 |
| SpringerMaterials Properties | Fusion temperature |
| Schmelzpunkt | 147-149 °C |
| Siedepunkt | 248.79°C (rough estimate) |
| Dichte | 1.4474 (rough estimate) |
| Brechungsindex | 1.4183 (estimate) |
| Löslichkeit | Soluble in water |
| Aggregatzustand | powder to crystal |
| pKa (Säurekonstante) | 12.86±0.10(Predicted) |
| Farbe | White to Almost white |
| InChI | InChI=1S/C4H9NO4/c1-4(2-6,3-7)5(8)9/h6-7H,2-3H2,1H3 |
| InChIKey | LOTYADDQWWVBDJ-UHFFFAOYSA-N |
| SMILES | C(O)C(C)([N+]([O-])=O)CO |
| CAS Datenbank | 77-49-6(CAS DataBase Reference) |
| EPA chemische Informationen | 2-Methyl-2-nitro-1,3-propanediol (77-49-6) |
Sicherheit & Vorschriften
| GHS-Einstufung | WarningH319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]P264+P265, P280, P305+P351+P338, and P337+P317 (click each P-code to see the statement)Aggregated GHS information provided per 41 reports by companies from 2 notifications to the ECHA C&L Inventory. |
|---|---|
| Regulatorische Informationen | Chemical: 1,3-Propanediol, 2-methyl-2-nitro-1,3-Propanediol, 2-methyl-2-nitro-: Does not have an individual approval but may be used under an appropriate group standard |
| Hazard Classes and Categories | Eye Irrit. 2 (100%) |
| TSCA-Inventar-Status | TSCA listed |
| Zollcode | 29053995 |
| RTECS-Nr. | TY8925000 |
| R-Sätze (R) | 36/37/38 |
| Sicherheitshinweise (S) | 24/25 |
Anwendungen & Verwendung
Verwenden
Intermediate.