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2-Benzylaminoethanol
Benzylethanolamine · 2-BENZYLAMINOETHANOL · NBEA · 2-(Phenylmethyl)amino-ethanol · NBZEA · BCL8B · LYST2 · KIAA1544
Identifikatoren & physikalische Daten
| CAS No. | 104-63-2 |
|---|---|
| Summenformel | C9H13NO |
| Durchschnittliche Molmasse | 151,21 g/mol |
| Monoisotopische Masse | 151,09971404 g/mol |
| SMILES | OCCNCc1ccccc1 |
| InChIKey | XNIOWJUQPMKCIJ-UHFFFAOYSA-N |
| PubChem CID | 4348 |
| ChEMBL | CHEMBL119890 |
| ChEBI | CHEBI:194998 |
| EC No. | 203-221-2 |
| DTXSID | DTXSID1044356 |
| Lokaler Name | 2-Benzylaminoethanol |
Chemische & physikalische Eigenschaften
| XLogP | 0,8 |
|---|---|
| Polarare Oberfläche (TPSA) | 32,3 |
| H-Brücken-Donoren | 2 |
| H-Brücken-Akzeptoren | 2 |
| Frei drehbare Bindungen | 4 |
| Schwere Atome | 11 |
| Formalladung | 0 |
| Komplexität | 89,6 |
| Stoffklassen | Nitrogen Compounds -> Ethanolamines |
| Dampfdruck | 0.000372 [mmHg] |
| Physical Description | Colorless liquid[Alfa Aesar MSDS] |
| Collision Cross Section | 134.9 Ų [M+H]+ [CCS Type: DTBuffer gas: N2Ionization: ESI+Dataset: TOXCASTSource Identifier: DTXSID1044356] |
| Schmelzpunkt | -30℃ |
| Siedepunkt | 153-156 °C12 mm Hg(lit.) |
| Dichte | 1.065 g/mL at 25 °C(lit.) |
| Brechungsindex | n20/D 1.543(lit.) |
| Flammpunkt | >230 °F |
| Lagerbedingungen | Keep in dark place,Sealed in dry,Room Temperature |
| Löslichkeit | 162g/l (calculated)MISCIBLE |
| Aggregatzustand | Liquid |
| pKa (Säurekonstante) | 14.59±0.10(Predicted) |
| Farbe | Clear colorless to light yellow |
| BRN | 775164 |
| InChI | 1S/C9H13NO/c11-7-6-10-8-9-4-2-1-3-5-9/h1-5,10-11H,6-8H2 |
| InChIKey | XNIOWJUQPMKCIJ-UHFFFAOYSA-N |
| SMILES | OCCNCc1ccccc1 |
| CAS Datenbank | 104-63-2(CAS DataBase Reference) |
| NIST chemische Informationen | Ethanol, 2-[(phenylmethyl)amino]-(104-63-2) |
| EPA chemische Informationen | Ethanol, 2-[(phenylmethyl)amino]- (104-63-2) |
Sicherheit & Vorschriften
| GHS-Einstufung | DangerH314 (42.9%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]P260, P264, P264+P265, P280, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P351+P338, P305+P354+P338, P316, P321, P332+P317, P337+P317, P362+P364, P363, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 14 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Regulatorische Informationen | Chemical: Ethanol, 2-[(phenylmethyl)amino]-Status: Active Update: 18-09-2019 https://echa.europa.eu/registration-dossier/-/registered-dossier/20031Ethanol, 2-(phenylmethyl)amino-: Does not have an individual approval but may be used under an appropriate group standard |
| Gefahrenübersicht | A skin and strong eye irritant[Alfa Aesar MSDS] See Ethanolamine. |
| Hazard Classes and Categories | Skin Corr. 1A (42.9%) |
| Wassergefährdungsklasse (WGK) | 3 |
| TSCA-Inventar-Status | TSCA listed |
| Zollcode | 29221980 |
| R-Sätze (R) | 36/37/38 |
| Gefahrensymbole | Xi |
| Sicherheitshinweise (S) | 23-24/25 |
| Lagerklasse | 10 - Combustible liquids |
| Gefahrenklasse | Eye Irrit. 2Skin Irrit. 2 |
Anwendungen & Verwendung
Verwenden
Has Pharmaceutical applications. N-Benzylethanolamine is used in the synthesis of imidazoles as potent calcitonin (CGRP) antagonists. Also it aids in the preparation of benzofused hydroxamix acids, as useful fragments for the synthesis of histone deacetylase inhibitors.