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Trimethylorthobenzoat
(Trimethoxymethyl)benzene · Orthobenzoate · Methyl orthobenzoate · Benzene, (trimethoxymethyl)- · SKL283 · NSC-67391 · trimethyl benzoate · Intedanib Impurity 6
Identifikatoren & physikalische Daten
| CAS No. | 707-07-3 |
|---|---|
| Summenformel | C10H14O3 |
| Durchschnittliche Molmasse | 182,22 g/mol |
| Monoisotopische Masse | 182,09429431 g/mol |
| SMILES | COC(OC)(OC)c1ccccc1 |
| InChIKey | IECKAVQTURBPON-UHFFFAOYSA-N |
| PubChem CID | 69720 |
| EC No. | 211-897-5 |
| DTXSID | DTXSID5061039 |
| Lokaler Name | Trimethylorthobenzoat |
Chemische & physikalische Eigenschaften
| XLogP | 2,3 |
|---|---|
| Polarare Oberfläche (TPSA) | 27,7 |
| H-Brücken-Donoren | 0 |
| H-Brücken-Akzeptoren | 3 |
| Frei drehbare Bindungen | 4 |
| Schwere Atome | 13 |
| Formalladung | 0 |
| Komplexität | 129 |
| LogP (Verteilungskoeffizient) | 2.27 |
| Siedepunkt | 87-88 °C/7 mmHg (lit.) |
| Dichte | 1.061 g/mL at 25 °C (lit.) |
| Brechungsindex | n20/D 1.489(lit.) |
| Flammpunkt | 180 °F |
| Lagerbedingungen | Inert atmosphere,Room Temperature |
| Löslichkeit | Soluble in organic solvents. |
| Aggregatzustand | Liquid |
| Farbe | Clear colorless |
| BRN | 777623 |
| Stabilität | Hygroscopic |
| InChI | 1S/C10H14O3/c1-11-10(12-2,13-3)9-7-5-4-6-8-9/h4-8H,1-3H3 |
| InChIKey | IECKAVQTURBPON-UHFFFAOYSA-N |
| SMILES | COC(OC)(OC)c1ccccc1 |
| CAS Datenbank | 707-07-3(CAS DataBase Reference) |
| NIST chemische Informationen | Benzene, (trimethoxymethyl)-(707-07-3) |
| EPA chemische Informationen | Benzene, (trimethoxymethyl)- (707-07-3) |
Sicherheit & Vorschriften
| GHS-Einstufung | This chemical does not meet GHS hazard criteria for 1.7% (1 of 58) of reports.WarningH315 (96.6%): 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 58 reports by companies from 10 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Regulatorische Informationen | Status: Active Update: 06-06-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/20285Benzene, (trimethoxymethyl)-: Does not have an individual approval but may be used under an appropriate group standard |
| Hazard Classes and Categories | Skin Irrit. 2 (96.6%) |
| Wassergefährdungsklasse (WGK) | 3 |
| TSCA-Inventar-Status | TSCA listed |
| Zollcode | 29163100 |
| R-Sätze (R) | 36/37/38 |
| Gefahrensymbole | Xi |
| Sicherheitshinweise (S) | 26-36/37/39-37/39 |
| Lagerklasse | 10 - Combustible liquids |
| Gefahrenklasse | Eye Irrit. 2Skin Irrit. 2STOT SE 3 |
Anwendungen & Verwendung
Verwenden
Trimethyl Orthobenzoate is a reagent used in the synthesis of quinazolines. Also used in the prepaaration of nintedanib (N478290), used in the treatment of idiopathic pulmonary fibrosis. Also inhibits the process blood vessel formation which may be used to assist in cancer therapy.