HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
Methyl 3-iodo-4-methylbenzoate
3-IODO-4-METHYLBENZOIC ACID METHYL ESTER · 3-Iodo-4-methyL · METHYL 3-IODO-4-METH · Methyl 3-Iodo-p-toluate · 3-IODO-4-METHYLBENZOATEMETHYL · Methyl 3-iodo-4-methylbenzoate · Methyl3-Iodo-4-methylbenzoate>3-Iodo-p-toluic Acid Methyl Ester · Methyl 3-iodo-4-methylbenzoate 98%
Identifikatoren & physikalische Daten
| CAS No. | 90347-66-3 |
|---|---|
| Summenformel | C9H9IO2 |
| Durchschnittliche Molmasse | 276,07 g/mol |
| Monoisotopische Masse | 275,96472753 g/mol |
| SMILES | COC(=O)c1ccc(C)c(I)c1 |
| InChIKey | NKMHAOTZPFVSPC-UHFFFAOYSA-N |
| PubChem CID | 13614033 |
| EC No. | 680-935-4 |
| DTXSID | DTXSID80545045 |
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 | 12 |
| Formalladung | 0 |
| Komplexität | 170 |
| Siedepunkt | 302.9±30.0 °C(Predicted) |
| Dichte | 1.666±0.06 g/cm3(Predicted) |
| Brechungsindex | 1.5975 |
| Lagerbedingungen | 2-8°C(protect from light) |
| Aggregatzustand | powder to lump to clear liquid |
| Farbe | White or Colorless to Yellow |
| Löslichkeit | Not miscible or difficult to mix with water. |
| InChI | InChI=1S/C9H9IO2/c1-6-3-4-7(5-8(6)10)9(11)12-2/h3-5H,1-2H3 |
| InChIKey | NKMHAOTZPFVSPC-UHFFFAOYSA-N |
| SMILES | C(OC)(=O)C1=CC=C(C)C(I)=C1 |
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 6 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Hazard Classes and Categories | Skin Irrit. 2 (100%) |
| Zollcode | 2916399090 |
| Gefahrensymbole | Xi |
| hazard_note | Irritant |
Anwendungen & Verwendung
Verwenden
Methyl 3-Iodo-4-methylbenzoate is used as a reagent in the synthesis of [(pyrazolo[1,5-a]pyridmidinyl)ethynyl]benzamides as selective discoidin domain receptor 1 (DDR1) inhibitors. Also used as a reagent in the preparation of orally bioavailable GZD824 targeting Breakpoint Cluster Region-Abelson (Bcr-Abl) kinase and overcoming antitumor drug resistance.