HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
4-(4-Methylphenyl)-4-oxobutanoic acid
3-(4-METHYLBENZOYL)PROPANOIC ACID · 4-(4-METHYLPHENYL)-4-OXOBUTANOIC ACID · AURORA 7994 · AKOS BB-9554 · AKOS BBS-00003761 · Zolpidem Impurity 11 · Zolpidem EP Impurity C · Tolyoyl Propionic acid
Identifikatoren & physikalische Daten
| CAS No. | 4619-20-9 |
|---|---|
| Summenformel | C11H12O3 |
| Durchschnittliche Molmasse | 192,21 g/mol |
| Monoisotopische Masse | 192,07864424 g/mol |
| SMILES | Cc1ccc(C(=O)CCC(=O)O)cc1 |
| InChIKey | OEEUWZITKKSXAZ-UHFFFAOYSA-N |
| PubChem CID | 244162 |
| ChEMBL | CHEMBL1483046 |
| EC No. | 610-285-9 |
| DTXSID | DTXSID00288225 |
Chemische & physikalische Eigenschaften
| XLogP | 1,9 |
|---|---|
| Polarare Oberfläche (TPSA) | 54,4 |
| H-Brücken-Donoren | 1 |
| H-Brücken-Akzeptoren | 3 |
| Frei drehbare Bindungen | 4 |
| Schwere Atome | 14 |
| Formalladung | 0 |
| Komplexität | 215 |
| Schmelzpunkt | 127-130 °C(lit.) |
| Siedepunkt | 288.19°C (rough estimate) |
| Dichte | 1.1430 (rough estimate) |
| Brechungsindex | 1.5340 (estimate) |
| Lagerbedingungen | Sealed in dry,Room Temperature |
| Aggregatzustand | powder to crystal |
| pKa (Säurekonstante) | 4.57±0.17(Predicted) |
| Farbe | White to Almost white |
| Löslichkeit | insoluble |
| BRN | 2099653 |
| InChI | 1S/C11H12O3/c1-8-2-4-9(5-3-8)10(12)6-7-11(13)14/h2-5H,6-7H2,1H3,(H,13,14) |
| InChIKey | OEEUWZITKKSXAZ-UHFFFAOYSA-N |
| SMILES | Cc1ccc(cc1)C(=O)CCC(O)=O |
| CAS Datenbank | 4619-20-9(CAS DataBase Reference) |
Sicherheit & Vorschriften
| GHS-Einstufung | WarningH315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]H335 (97.8%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposureRespiratory tract 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.Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website. |
|---|---|
| Hazard Classes and Categories | Skin Irrit. 2 (100%)Eye Irrit. 2 (100%)STOT SE 3 (97.8%) |
| Wassergefährdungsklasse (WGK) | 3 |
| Zollcode | 2915601990 |
| R-Sätze (R) | 36/37/38 |
| Gefahrensymbole | Xi |
| Sicherheitshinweise (S) | 26-36 |
| Lagerklasse | 11 - Combustible Solids |
| Gefahrenklasse | Eye Irrit. 2Skin Irrit. 2STOT SE 3 |
Anwendungen & Verwendung
Verwenden
3-(4-Methylbenzoyl)propionic acid can be used as an intermediate in agrochemical, pharmaceutical and dyestuff field