HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
5-Bromo-2-hydroxy-3-methoxybenzaldehyde
5-BROMO-2-VANILLIN · BUTTPARK 153\33-74 · 5-BROMO-O-VANILLIN · Vanillin Impurity 17 · OTAVA-BB BB7018802005 · 5-BROMO-3-METHOXYSALICYLALDEHYDE · 3-Methoxy-5-bromosalicylaldehyde · 5-Bromo-2-hydroxy-3-methoxybenzaldehyde
Identifikatoren & physikalische Daten
| CAS No. | 5034-74-2 |
|---|---|
| Summenformel | C8H7BrO3 |
| Durchschnittliche Molmasse | 231,04 g/mol |
| Monoisotopische Masse | 229,95785618 g/mol |
| SMILES | COc1cc(Br)cc(C=O)c1O |
| InChIKey | MMFKBTPDEVLIOR-UHFFFAOYSA-N |
| PubChem CID | 262238 |
| ChEMBL | CHEMBL3660317 |
| EC No. | 628-660-0 |
| DTXSID | DTXSID10294271 |
Chemische & physikalische Eigenschaften
| XLogP | 2,1 |
|---|---|
| Polarare Oberfläche (TPSA) | 46,5 |
| H-Brücken-Donoren | 1 |
| H-Brücken-Akzeptoren | 3 |
| Frei drehbare Bindungen | 2 |
| Schwere Atome | 12 |
| Formalladung | 0 |
| Komplexität | 162 |
| SpringerMaterials Properties | Chemical shift |
| Schmelzpunkt | 125-127 °C (lit.) |
| Siedepunkt | 277.2±35.0 °C(Predicted) |
| Dichte | 1.6494 (rough estimate) |
| Brechungsindex | 1.4730 (estimate) |
| Lagerbedingungen | under inert gas (nitrogen or Argon) at 2-8°C |
| Aggregatzustand | solid |
| pKa (Säurekonstante) | 7.62±0.23(Predicted) |
| BRN | 2328601 |
| InChI | 1S/C8H7BrO3/c1-12-7-3-6(9)2-5(4-10)8(7)11/h2-4,11H,1H3 |
| InChIKey | MMFKBTPDEVLIOR-UHFFFAOYSA-N |
| SMILES | COc1cc(Br)cc(C=O)c1O |
| CAS Datenbank | 5034-74-2(CAS DataBase Reference) |
Sicherheit & Vorschriften
| GHS-Einstufung | This chemical does not meet GHS hazard criteria for 2.2% (1 of 45) of reports.WarningH315 (97.8%): 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 45 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Regulatorische Informationen | Benzaldehyde, 5-bromo-2-hydroxy-3-methoxy-: Does not have an individual approval but may be used under an appropriate group standard |
| Hazard Classes and Categories | Skin Irrit. 2 (97.8%) |
| Wassergefährdungsklasse (WGK) | 3 |
| Zollcode | 29130000 |
| R-Sätze (R) | 36/37/38 |
| Gefahrensymbole | Xi |
| Sicherheitshinweise (S) | 26-37/39 |
| Lagerklasse | 11 - Combustible Solids |
| Gefahrenklasse | Eye Irrit. 2Skin Irrit. 2STOT SE 3 |
Anwendungen & Verwendung
Verwenden
5-Bromo-2-hydroxy-3-methoxybenzaldehyde may be employed for the following syntheses:ailanthoidol, via Stille coupling6-bromo-8-methoxy-3-(methoxycarbonyl)-2H-chromen-2-onebenzimidazole-based ligand, 2-(1H-benzoimidazol-2-yl)-4-bromo-6-methoxy-phenol (HL)chromogenic reagent, 5-bromo-2-hydroxy-3-methoxybenzaldehyde-p-hydroxy benzoic hydrazone(E)-N′-(5-bromo-2-hydroxy-3-methoxybenzylidene)-2-hydroxybenzohydrazide monohydrate