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2-Methyl-3-nitrobenzylalkohol
(2-Methyl-3-nitrophenyl)Methanol · 99.10% · Einecs 245-923-1 · 2-Methyl-3-Nitrobenzyl · 2-METHYL-3-NITROBENZYL ALCOHOL · 2-Methyl-3-nitrobenzyl alcohol,99% · Benzenemethanol, 2-methyl-3-nitro- · 2-Methyl-3-nitrobenzyl alcohol 98%
Identifikatoren & physikalische Daten
| CAS No. | 23876-13-3 |
|---|---|
| Summenformel | C8H9NO3 |
| Durchschnittliche Molmasse | 167,16 g/mol |
| Monoisotopische Masse | 167,05824315 g/mol |
| SMILES | Cc1c(CO)cccc1[N+](=O)[O-] |
| InChIKey | QJANIQCEDPJNLO-UHFFFAOYSA-N |
| PubChem CID | 90289 |
| EC No. | 245-923-1 |
| DTXSID | DTXSID20178578 |
| Lokaler Name | 2-Methyl-3-nitrobenzylalkohol |
Chemische & physikalische Eigenschaften
| XLogP | 1,6 |
|---|---|
| Polarare Oberfläche (TPSA) | 66,1 |
| H-Brücken-Donoren | 1 |
| H-Brücken-Akzeptoren | 3 |
| Frei drehbare Bindungen | 1 |
| Schwere Atome | 12 |
| Formalladung | 0 |
| Komplexität | 166 |
| Schmelzpunkt | 69-73 °C (lit.) |
| Siedepunkt | 323.2±27.0 °C(Predicted) |
| Dichte | 1.272±0.06 g/cm3(Predicted) |
| Lagerbedingungen | Sealed in dry,Room Temperature |
| Aggregatzustand | solid |
| pKa (Säurekonstante) | 13.83±0.10(Predicted) |
| InChI | 1S/C8H9NO3/c1-6-7(5-10)3-2-4-8(6)9(11)12/h2-4,10H,5H2,1H3 |
| InChIKey | QJANIQCEDPJNLO-UHFFFAOYSA-N |
| SMILES | Cc1c(CO)cccc1[N+]([O-])=O |
| CAS Datenbank | 23876-13-3(CAS DataBase Reference) |
Sicherheit & Vorschriften
| Wassergefährdungsklasse (WGK) | 3 |
|---|---|
| Zollcode | 2906290090 |
| Lagerklasse | 11 - Combustible Solids |
Anwendungen & Verwendung
Verwenden
2-Methyl-3-nitrobenzyl alcohol was used to prepare 2-methyl-3-nitrobenzyl cyanide. It was also used in the synthesis of 20-membered macrocyclic thiodepsipeptide.