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Methyl-3,5-dibrom-4-hydroxybenzoat
RARECHEM AL BF 0231 · LABOTEST-BB LT00455670 · Safinamide Impurity 43 · METHYL DIBROMOSALICYLATE · METHYL-4-HYDROXY-3,5-DIBROMOBENZOATE · Methyl 3,5-dibromo-4-hydroxybenzoate · Methyl3,5-dibromo-4-hydroxybenzoate98% · Methyl 3,5-dibromo-4-hydroxybenzoate 98%
Identifikatoren & physikalische Daten
| CAS No. | 41727-47-3 |
|---|---|
| Summenformel | C8H6Br2O3 |
| Durchschnittliche Molmasse | 309,94 g/mol |
| Monoisotopische Masse | 307,86836825 g/mol |
| SMILES | COC(=O)c1cc(Br)c(O)c(Br)c1 |
| InChIKey | NVGJGYZKXBLIKY-UHFFFAOYSA-N |
| PubChem CID | 726975 |
| EC No. | 255-521-8 |
| DTXSID | DTXSID90194523 |
| Lokaler Name | Methyl-3,5-dibrom-4-hydroxybenzoat |
Chemische & physikalische Eigenschaften
| XLogP | 3 |
|---|---|
| Polarare Oberfläche (TPSA) | 46,5 |
| H-Brücken-Donoren | 1 |
| H-Brücken-Akzeptoren | 3 |
| Frei drehbare Bindungen | 2 |
| Schwere Atome | 13 |
| Formalladung | 0 |
| Komplexität | 186 |
| Schmelzpunkt | 123-125 °C(lit.) |
| Siedepunkt | 297.2±35.0 °C(Predicted) |
| Dichte | 1.9544 (rough estimate) |
| Brechungsindex | 1.4947 (estimate) |
| Lagerbedingungen | Refrigerator |
| Löslichkeit | DMSO (Slightly), Methanol (Slightly)Slightly soluble in water. |
| Aggregatzustand | Solid |
| pKa (Säurekonstante) | 5.30±0.23(Predicted) |
| Farbe | White to Off-White |
| BRN | 2373854 |
| InChI | InChI=1S/C8H6Br2O3/c1-13-8(12)4-2-5(9)7(11)6(10)3-4/h2-3,11H,1H3 |
| InChIKey | NVGJGYZKXBLIKY-UHFFFAOYSA-N |
| SMILES | C(OC)(=O)C1=CC(Br)=C(O)C(Br)=C1 |
| CAS Datenbank | 41727-47-3(CAS DataBase Reference) |
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 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 | Skin Irrit. 2 (100%) |
| Wassergefährdungsklasse (WGK) | 3 |
| Zollcode | 29182900 |
| R-Sätze (R) | 36/37/38 |
| Gefahrensymbole | Xi |
| hazard_note | Irritant |
| Sicherheitshinweise (S) | 26-37/39-37 |
Anwendungen & Verwendung
Verwenden
Methyl 3,5-dibromo-4-hydroxybenzoate is used to produce 4-hydroxy-3,5-di-pyridin-2-yl-benzoic acid methyl ester at temperature of 90-100°C.