HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
Methyl-2-brombenzoat
Pramipexol 65 · Methyl2-obenzoate · RARECHEM AL BF 0014 · Methyl 2-broMobenzo · Methyl o-broMophenyl · Methyl 2-bromobenzoa · METHYL O-BROMOBENZOATE · METHYL 2-BROMOBENZOATE
Identifikatoren & physikalische Daten
| CAS No. | 610-94-6 |
|---|---|
| Summenformel | C8H7BrO2 |
| Durchschnittliche Molmasse | 215,04 g/mol |
| Monoisotopische Masse | 213,96294156 g/mol |
| SMILES | COC(=O)c1ccccc1Br |
| InChIKey | SWGQITQOBPXVRC-UHFFFAOYSA-N |
| PubChem CID | 11894 |
| EC No. | 210-241-5 |
| DTXSID | DTXSID2060593 |
| Lokaler Name | Methyl-2-brombenzoat |
Chemische & physikalische Eigenschaften
| XLogP | 2,4 |
|---|---|
| Polarare Oberfläche (TPSA) | 26,3 |
| H-Brücken-Donoren | 0 |
| H-Brücken-Akzeptoren | 2 |
| Frei drehbare Bindungen | 2 |
| Schwere Atome | 11 |
| Formalladung | 0 |
| Komplexität | 147 |
| Stoffklassen | Other Classes -> Halogenated Esters |
| SpringerMaterials Properties | Diamagnetic susceptibility |
| Dampfdruck | 0.02 [mmHg] |
| Physical Description | Colorless liquid[Alfa Aesar MSDS] |
| Schmelzpunkt | 252°C |
| Siedepunkt | 252 °C (lit.) |
| Dichte | 1.532 g/mL at 25 °C (lit.) |
| Brechungsindex | n20/D 1.559(lit.) |
| Flammpunkt | >230 °F |
| Lagerbedingungen | Sealed in dry,Room Temperature |
| Aggregatzustand | Liquid |
| Wichte | 1.532 |
| Farbe | Clear light yellow |
| Löslichkeit | insoluble |
| BRN | 1862501 |
| InChI | 1S/C8H7BrO2/c1-11-8(10)6-4-2-3-5-7(6)9/h2-5H,1H3 |
| InChIKey | SWGQITQOBPXVRC-UHFFFAOYSA-N |
| SMILES | COC(=O)c1ccccc1Br |
| CAS Datenbank | 610-94-6(CAS DataBase Reference) |
| NIST chemische Informationen | Methyl-2-bromobenzoate(610-94-6) |
| EPA chemische Informationen | Benzoic acid, 2-bromo-, methyl ester (610-94-6) |
Sicherheit & Vorschriften
| GHS-Einstufung | This chemical does not meet GHS hazard criteria for 20% (1 of 5) of reports.WarningH302 (20%): Harmful if swallowed [Warning Acute toxicity, oral]P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, 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 5 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Regulatorische Informationen | Chemical: Benzoic acid, 2-bromo-, methyl ester |
| Weitere Sicherheitsinformationen | Evaluation - Chemicals not considered for in depth evaluation - Not commercially active in Australia |
| Gefahrenübersicht | May cause irritation[Alfa Aesar MSDS] |
| Hazard Classes and Categories | Acute Tox. 4 (20%) |
| Wassergefährdungsklasse (WGK) | 3 |
| TSCA-Inventar-Status | TSCA listed |
| Zollcode | 29163990 |
| R-Sätze (R) | 36/37/38 |
| Gefahrensymbole | Xi |
| Sicherheitshinweise (S) | 24/25 |
| Lagerklasse | 10 - Combustible liquids |
Anwendungen & Verwendung
Verwenden
Methyl 2-bromobenzoate under Heck reaction with acrylonitrile results in lactonization to give the benzofuran-2-one 3-(cyanomethyl)-2-coumaranone. It is an important raw material and intermediate used in Organic Synthesis, Pharmaceuticals, Agrochemicals