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Methyl 5-bromopyridine-3-carboxylate
BUTTPARK 37\04-20 · METHYL 5-BROMONICOTINATE · Methyl5-Bromonicotinate>5-bromopyridine-3-carboxyL · Methyl 5-bromonicotinate,98% · Methyl 5-bromonicotinate, 97%, · 5-Bromonictinic acid ethyl ester · 5-BROMONICOTIC ACID METHYL ESTER · 5-BROMO NICOTINIC ACID METHYL ESTER
Identifikatoren & physikalische Daten
| CAS No. | 29681-44-5 |
|---|---|
| Summenformel | C7H6BrNO2 |
| Durchschnittliche Molmasse | 216,03 g/mol |
| Monoisotopische Masse | 214,95819053 g/mol |
| SMILES | COC(=O)c1cncc(Br)c1 |
| InChIKey | AAJZXPWBILCHAW-UHFFFAOYSA-N |
| PubChem CID | 699336 |
| EC No. | 627-974-5 |
| DTXSID | DTXSID70351394 |
Chemische & physikalische Eigenschaften
| XLogP | 1,4 |
|---|---|
| Polarare Oberfläche (TPSA) | 39,2 |
| H-Brücken-Donoren | 0 |
| H-Brücken-Akzeptoren | 3 |
| Frei drehbare Bindungen | 2 |
| Schwere Atome | 11 |
| Formalladung | 0 |
| Komplexität | 151 |
| Schmelzpunkt | 96-100 °C |
| Siedepunkt | 241.7±20.0 °C(Predicted) |
| Dichte | 1.579±0.06 g/cm3(Predicted) |
| Lagerbedingungen | Inert atmosphere,Room Temperature |
| Löslichkeit | Chloroform (Slightly), Methanol (Slightly)Slightly soluble in water. |
| Aggregatzustand | solid |
| pKa (Säurekonstante) | 0.84±0.20(Predicted) |
| Farbe | White |
| InChI | InChI=1S/C7H6BrNO2/c1-11-7(10)5-2-6(8)4-9-3-5/h2-4H,1H3 |
| InChIKey | AAJZXPWBILCHAW-UHFFFAOYSA-N |
| SMILES | C1=NC=C(Br)C=C1C(OC)=O |
| CAS Datenbank | 29681-44-5(CAS DataBase Reference) |
Sicherheit & Vorschriften
| GHS-Einstufung | DangerH315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P305+P354+P338, P317, 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 49 reports by companies from 8 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 | 29333990 |
| R-Sätze (R) | 37/38-41-36/37/38 |
| Gefahrensymbole | Xi |
| Sicherheitshinweise (S) | 26-39-37/39 |
| Gefahrenklasse | IRRITANTEye Dam. 1Skin Irrit. 2STOT SE 3 |
| Lagerklasse | 11 - Combustible Solids |
Anwendungen & Verwendung
Verwenden
A substrate used in a microwave-assisted, palladium-catalyzed arylation of acetone as its TMS enol ether.