HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
Methyl-4-(chlorcarbonyl)benzoat
CL-MMT · SKL743 · TIMTEC-BB SBB005801 · METHYL 4-CHLOROFORMYLBENZOATE · 4-CARBOMETHOXYBENZOYL CHLORIDE · P-carbomethoxybenzoyl chloride · METHYL 4-CHLOROCARBONYLBENZOATE · Methy 4-chlorocarbonyl benzoate
Identifikatoren & physikalische Daten
| CAS No. | 7377-26-6 |
|---|---|
| Summenformel | C9H7ClO3 |
| Durchschnittliche Molmasse | 198,6 g/mol |
| Monoisotopische Masse | 198,00837176 g/mol |
| SMILES | COC(=O)c1ccc(C(=O)Cl)cc1 |
| InChIKey | CVXXHXPNTZBZEL-UHFFFAOYSA-N |
| PubChem CID | 81850 |
| EC No. | 230-937-2 |
| DTXSID | DTXSID90224137 |
| Lokaler Name | Methyl-4-(chlorcarbonyl)benzoat |
Chemische & physikalische Eigenschaften
| XLogP | 2,9 |
|---|---|
| Polarare Oberfläche (TPSA) | 43,4 |
| H-Brücken-Donoren | 0 |
| H-Brücken-Akzeptoren | 3 |
| Frei drehbare Bindungen | 3 |
| Schwere Atome | 13 |
| Formalladung | 0 |
| Komplexität | 207 |
| SpringerMaterials Properties | 13C nuclear magnetic resonance spectrum |
| Schmelzpunkt | 50-59 °C |
| Siedepunkt | 140 °C / 15mmHg |
| Dichte | 1.3219 (rough estimate) |
| Brechungsindex | 1.5230 (estimate) |
| Lagerbedingungen | under inert gas (nitrogen or Argon) at 2-8°C |
| Löslichkeit | HYDROLYSIS |
| Aggregatzustand | Crystalline Powder |
| Farbe | Off-white to light yellow |
| InChI | InChI=1S/C9H7ClO3/c1-13-9(12)7-4-2-6(3-5-7)8(10)11/h2-5H,1H3 |
| InChIKey | CVXXHXPNTZBZEL-UHFFFAOYSA-N |
| SMILES | C(OC)(=O)C1=CC=C(C(Cl)=O)C=C1 |
| CAS Datenbank | 7377-26-6(CAS DataBase Reference) |
Sicherheit & Vorschriften
| GHS-Einstufung | DangerH302 (95.5%): Harmful if swallowed [Warning Acute toxicity, oral]P260, P264, P270, P280, P301+P317, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P321, P330, P363, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 44 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Hazard Classes and Categories | Acute Tox. 4 (95.5%) |
| Wassergefährdungsklasse (WGK) | 3 |
| UN-Transportnummer | 3261 |
| Zollcode | 29173990 |
| R-Sätze (R) | 34-22 |
| Gefahrensymbole | C |
| hazard_note | Irritant |
| Sicherheitshinweise (S) | 24/25-45-36/37/39-26 |
| Gefahrenklasse | 8Acute Tox. 4 OralSkin Corr. 1B |
| Verpackungsgruppe | Ⅲ |
| Lagerklasse | 8A - Combustible corrosive hazardous materials |
Anwendungen & Verwendung
Verwenden
4-(Chlorocarbonyl)benzoic Acid Methyl Ester, is a building block, that can be used for the synthesis of various pharmaceutical compounds. It can be used for the preparation of benzophenone residues and also for the synthesis of novel novel bulky hydrophobic retinoids.