HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
3-Acetoxyindol
1H-INDOL-3-YL ACETATE · 3-ACETOXYINDOLE · 3-INDOXYL ACETATE · Y-Acetate · NSC 13964 · Y(TM)-ACETATE · Indolylacetate · 3-Acetoxyindol
Identifikatoren & physikalische Daten
| CAS No. | 608-08-2 |
|---|---|
| Summenformel | C10H9NO2 |
| Durchschnittliche Molmasse | 175,18 g/mol |
| Monoisotopische Masse | 175,06332853 g/mol |
| SMILES | CC(=O)Oc1c[nH]c2ccccc12 |
| InChIKey | JBOPQACSHPPKEP-UHFFFAOYSA-N |
| PubChem CID | 11841 |
| ChEMBL | CHEMBL2074590 |
| ChEBI | CHEBI:169991 |
| EC No. | 210-154-2 |
| DTXSID | DTXSID6060559 |
| Lokaler Name | 3-Acetoxyindol |
Chemische & physikalische Eigenschaften
| XLogP | 2 |
|---|---|
| Polarare Oberfläche (TPSA) | 42,1 |
| H-Brücken-Donoren | 1 |
| H-Brücken-Akzeptoren | 2 |
| Frei drehbare Bindungen | 2 |
| Schwere Atome | 13 |
| Formalladung | 0 |
| Komplexität | 205 |
| Stoffklassen | Nitrogen Compounds -> Indoles |
| SpringerMaterials Properties | Chemical shift |
| LogP (Verteilungskoeffizient) | 2.01 |
| Dampfdruck | 0.000209 [mmHg] |
| Physical Description | Cream-colored or light brown powder[Alfa Aesar MSDS] |
| Schmelzpunkt | 128-130 °C(lit.) |
| Siedepunkt | 306.47°C (rough estimate) |
| Dichte | 1.1999 (rough estimate) |
| Brechungsindex | 1.5060 (estimate) |
| Lagerbedingungen | 2-8°C |
| Löslichkeit | DMSO (Slightly), Ethanol (Slightly), Methanol (Slightly)Soluble in ethanol, water, chloroform, dichloromethane and methanol. |
| Aggregatzustand | Glistening Crystals |
| pKa (Säurekonstante) | 15.89±0.30(Predicted) |
| Farbe | Colorless to lilac |
| BRN | 143086 |
| InChI | InChI=1S/C10H9NO2/c1-7(12)13-10-6-11-9-5-3-2-4-8(9)10/h2-6,11H,1H3 |
| InChIKey | JBOPQACSHPPKEP-UHFFFAOYSA-N |
| SMILES | N1C2=C(C=CC=C2)C(OC(=O)C)=C1 |
| CAS Datenbank | 608-08-2(CAS DataBase Reference) |
| EPA chemische Informationen | 3-Indoxyl acetate (608-08-2) |
Sicherheit & Vorschriften
| GHS-Einstufung | WarningH302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 42 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Regulatorische Informationen | 1H-Indol-3-ol, acetate (ester): Does not have an individual approval but may be used under an appropriate group standard |
| Gefahrenübersicht | Intraperitoneal LD50 (mouse) = 600 mg/kg[RTECS] May cause irritation[Alfa Aesar MSDS] See Indole and Indole-3-butyric acid. |
| Hazard Classes and Categories | Acute Tox. 4 (100%) |
| F | 8-10-21 |
| Wassergefährdungsklasse (WGK) | 3 |
| TSCA-Inventar-Status | TSCA listed |
| Zollcode | 2933 99 80 |
| RTECS-Nr. | AI3325000 |
| R-Sätze (R) | 22-36/37/38 |
| Gefahrensymbole | Xn |
| Sicherheitshinweise (S) | 26-36 |
| Lagerklasse | 11 - Combustible Solids |
| Gefahrenklasse | Acute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3 |
Anwendungen & Verwendung
Verwenden
INDOXYL ACETATE is a useful synthetic intermediate.