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3-Aminobenzylalkohol
3-AMINOBENZYL ALCOHOL · CHEMPER 4012010 · m-amino-benzylalcoho · 3-Aminobenzyl alcoho · Benzocaine impurity F · 3-amniobenzyl alcohol · M-AMINOBENZYL ALCOHOL · M-AMINOPHENYLCARBINOL
Identifikatoren & physikalische Daten
| CAS No. | 1877-77-6 |
|---|---|
| Summenformel | C7H9NO |
| Durchschnittliche Molmasse | 123,15 g/mol |
| Monoisotopische Masse | 123,06841391 g/mol |
| SMILES | Nc1cccc(CO)c1 |
| InChIKey | OJZQOQNSUZLSMV-UHFFFAOYSA-N |
| PubChem CID | 80293 |
| ChEMBL | CHEMBL4066403 |
| EC No. | 217-514-8 |
| DTXSID | DTXSID20172076 |
| Lokaler Name | 3-Aminobenzylalkohol |
Chemische & physikalische Eigenschaften
| XLogP | -0,1 |
|---|---|
| Polarare Oberfläche (TPSA) | 46,3 |
| H-Brücken-Donoren | 2 |
| H-Brücken-Akzeptoren | 2 |
| Frei drehbare Bindungen | 1 |
| Schwere Atome | 9 |
| Formalladung | 0 |
| Komplexität | 85 |
| LogP (Verteilungskoeffizient) | -0.05 |
| Schmelzpunkt | 92-95 °C (lit.) |
| Siedepunkt | 229.26°C (rough estimate) |
| Dichte | 1.0877 (rough estimate) |
| Brechungsindex | 1.5380 (estimate) |
| Lagerbedingungen | Keep in dark place,Inert atmosphere,Room temperature |
| Aggregatzustand | Fine Crystalline Powder |
| pKa (Säurekonstante) | 14.46±0.10(Predicted) |
| Farbe | Beige or gray-beige to brown |
| Löslichkeit | Soluble in water. |
| BRN | 2205844 |
| InChI | InChI=1S/C7H9NO/c8-7-3-1-2-6(4-7)5-9/h1-4,9H,5,8H2 |
| InChIKey | OJZQOQNSUZLSMV-UHFFFAOYSA-N |
| SMILES | C1(CO)=CC=CC(N)=C1 |
| CAS Datenbank | 1877-77-6(CAS DataBase Reference) |
| NIST chemische Informationen | Benzenemethanol, 3-amino-(1877-77-6) |
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)Aggregated GHS information provided per 47 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Regulatorische Informationen | Benzenemethanol, 3-amino-: Does not have an individual approval but may be used under an appropriate group standard |
| Hazard Classes and Categories | Skin Irrit. 2 (100%) |
| F | 8-10-23 |
| Wassergefährdungsklasse (WGK) | 3 |
| UN-Transportnummer | UN2811 |
| Zollcode | 29221980 |
| RTECS-Nr. | DN3154450 |
| R-Sätze (R) | 36/37/38-20/21/22-22 |
| Gefahrensymbole | Xi,Xn |
| hazard_note | Irritant/Harmful |
| Sicherheitshinweise (S) | 26-37/39-36 |
| Gefahrenklasse | 6.1Eye Irrit. 2Skin Irrit. 2STOT SE 3 |
| Verpackungsgruppe | III |
| Lagerklasse | 11 - Combustible Solids |
Anwendungen & Verwendung
Verwenden
3-Aminobenzyl alcohol, is used as a reagent in the synthesis of quinone analogs as dynamin GTPase inhibitors. Also used as a reagent in the synthesis of pyrrolo[2,1-f][1,2,4]triazines as novel hedgehog signaling pathway inhibitors.