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2-Hydroxyethylbenzoat
Reaxys ID: 1866806 · 2-(Benzoyloxy)ethanol · 1,2-Ethanediol 1-benzoate · Ethane-1,2-diol 1-benzoate · Ethylene Glycol Monobenzoate · 2-hydroxyethylbenzenemacetic acidester · 2-Hydroxyethyl Benzoate (Ethylene Glycol Monobenzoate)
Identifikatoren & physikalische Daten
| CAS No. | 94-33-7 |
|---|---|
| Summenformel | C9H10O3 |
| Durchschnittliche Molmasse | 166,17 g/mol |
| Monoisotopische Masse | 166,06299418 g/mol |
| SMILES | O=C(OCCO)c1ccccc1 |
| InChIKey | LSWRBVSEWBWTDR-UHFFFAOYSA-N |
| PubChem CID | 66747 |
| ChEMBL | CHEMBL4126215 |
| EC No. | 202-323-4 |
| DTXSID | DTXSID20879477 |
| Lokaler Name | 2-Hydroxyethylbenzoat |
Chemische & physikalische Eigenschaften
| XLogP | 1,1 |
|---|---|
| Polarare Oberfläche (TPSA) | 46,5 |
| H-Brücken-Donoren | 1 |
| H-Brücken-Akzeptoren | 3 |
| Frei drehbare Bindungen | 4 |
| Schwere Atome | 12 |
| Formalladung | 0 |
| Komplexität | 139 |
| Schmelzpunkt | 45°C |
| Siedepunkt | 254.38°C (rough estimate) |
| Dichte | 1.1101 |
| Brechungsindex | 1.5260 (estimate) |
| Lagerbedingungen | Refrigerator |
| Löslichkeit | Chloroform (Slightly), Ethyl Acetate (Slightly) |
| Aggregatzustand | Solid |
| pKa (Säurekonstante) | 14.04±0.10(Predicted) |
| Farbe | Colourless to Off-White Oil |
| InChI | InChI=1S/C9H10O3/c10-6-7-12-9(11)8-4-2-1-3-5-8/h1-5,10H,6-7H2 |
| InChIKey | LSWRBVSEWBWTDR-UHFFFAOYSA-N |
| SMILES | C(OC(=O)C1=CC=CC=C1)CO |
| EPA chemische Informationen | 1,2-Ethanediol, monobenzoate (94-33-7) |
Sicherheit & Vorschriften
| GHS-Einstufung | WarningH315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory. |
|---|---|
| Regulatorische Informationen | Chemical: 1,2-Ethanediol, monobenzoate |
| Weitere Sicherheitsinformationen | Evaluation - Chemicals not considered for in depth evaluation - Not commercially active in Australia |
| Hazard Classes and Categories | Skin Irrit. 2 (100%) |
| TSCA-Inventar-Status | TSCA listed |
Anwendungen & Verwendung
Verwenden
Ethylene Glycol Monobenzoate, is a reagent that can be used as an intermediate in a variety of chemical and biochemical reactions. It is used as an intermediate in the preparation of 1,2-Ethanediol Disodium Salt (E890125), which is the result of the nucleophilic attack on its carbonyl group.