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Methyl-4-chlorbenzoat
NSC 8366 · orobenzoate · Chlorophenyl Methyl · RARECHEM AL BF 0077 · METHYL 4-CHLOROBENZO · Decitabine Impurity D · Decitabine Impurity 42 · METHYL P-CHLOROBENZOATE
Identifikatoren & physikalische Daten
| CAS No. | 1126-46-1 |
|---|---|
| Summenformel | C8H7ClO2 |
| Durchschnittliche Molmasse | 170,59 g/mol |
| Monoisotopische Masse | 170,01345714 g/mol |
| SMILES | COC(=O)c1ccc(Cl)cc1 |
| InChIKey | LXNFVVDCCWUUKC-UHFFFAOYSA-N |
| PubChem CID | 14307 |
| EC No. | 214-420-9 |
| DTXSID | DTXSID5022148 |
| Lokaler Name | Methyl-4-chlorbenzoat |
Chemische & physikalische Eigenschaften
| XLogP | 2,8 |
|---|---|
| Polarare Oberfläche (TPSA) | 26,3 |
| H-Brücken-Donoren | 0 |
| H-Brücken-Akzeptoren | 2 |
| Frei drehbare Bindungen | 2 |
| Schwere Atome | 11 |
| Formalladung | 0 |
| Komplexität | 139 |
| SpringerMaterials Properties | 13C nuclear magnetic resonance spectrum |
| LogP (Verteilungskoeffizient) | 2.76 |
| Schmelzpunkt | 42-44 °C (lit.) |
| Siedepunkt | 136-137°C 10mm |
| Dichte | 1,382 g/cm3 |
| Brechungsindex | 1.5800 (estimate) |
| Flammpunkt | 224 °F |
| Lagerbedingungen | Keep in dark place,Sealed in dry,Room Temperature |
| Löslichkeit | Chloroform (Slightly), Methanol (Slightly) |
| Aggregatzustand | Solid |
| Farbe | Off-White |
| Merck | 14,2125 |
| BRN | 1564310 |
| InChI | 1S/C8H7ClO2/c1-11-8(10)6-2-4-7(9)5-3-6/h2-5H,1H3 |
| InChIKey | LXNFVVDCCWUUKC-UHFFFAOYSA-N |
| SMILES | COC(=O)c1ccc(Cl)cc1 |
| LogP (Verteilungskoeffizient) | 2.870 |
| CAS Datenbank | 1126-46-1(CAS DataBase Reference) |
| EPA chemische Informationen | Benzoic acid, 4-chloro-, methyl ester (1126-46-1) |
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 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Regulatorische Informationen | Chemical: Benzoic acid, 4-chloro-, methyl ester |
| Hazard Classes and Categories | Skin Irrit. 2 (100%) |
| Wassergefährdungsklasse (WGK) | 3 |
| TSCA-Inventar-Status | TSCA listed |
| Zollcode | 29163990 |
| R-Sätze (R) | 36/37/38 |
| Sicherheitshinweise (S) | 24/25 |
| Gefahrenklasse | IRRITANT |
| Lagerklasse | 11 - Combustible Solids |
Anwendungen & Verwendung
Verwenden
Methyl 4-chlorobenzoate was used in quantitative determination of chlorophenoxyisobutyrate (CPIB) and salicylic acid, the metabolites of clofibrate and aspirin, by GC-MS method.