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3-(4-Methoxybenzoyl)propionsure
4-(4-METHOXYPHENYL)-4-OXOBUTANOIC ACID · AKOS BB-9556 · 3-(4-METHOXYBENZOYL) · 3-P-ANISOYLPROPIONIC ACID · Allisartan Isoproxil Impurity 21 · 3-(P-METHOXYBENZOYL)PROPIONIC ACID · 3-(4-Methoxybenzoyl)propanoic acid · 3-(4-METHOXYBENZOYL)PROPIONIC ACID
Identifikatoren & physikalische Daten
| CAS No. | 3153-44-4 |
|---|---|
| Summenformel | C11H12O4 |
| Durchschnittliche Molmasse | 208,21 g/mol |
| Monoisotopische Masse | 208,07355886 g/mol |
| SMILES | COc1ccc(C(=O)CCC(=O)O)cc1 |
| InChIKey | OMTDIBZSUZNVJK-UHFFFAOYSA-N |
| PubChem CID | 76613 |
| ChEMBL | CHEMBL1501712 |
| EC No. | 221-593-4 |
| DTXSID | DTXSID50185432 |
| Lokaler Name | 3-(4-Methoxybenzoyl)propionsure |
Chemische & physikalische Eigenschaften
| XLogP | 1,4 |
|---|---|
| Polarare Oberfläche (TPSA) | 63,6 |
| H-Brücken-Donoren | 1 |
| H-Brücken-Akzeptoren | 4 |
| Frei drehbare Bindungen | 5 |
| Schwere Atome | 15 |
| Formalladung | 0 |
| Komplexität | 229 |
| LogP (Verteilungskoeffizient) | 1.38 |
| Dissociation Constants | 4.7 |
| Schmelzpunkt | 148-150 °C(lit.) |
| Siedepunkt | 307.4°C (rough estimate) |
| Dichte | 1.2252 (rough estimate) |
| Brechungsindex | 1.5020 (estimate) |
| Lagerbedingungen | Sealed in dry,Room Temperature |
| pKa (Säurekonstante) | 4.58±0.17(Predicted) |
| Aggregatzustand | powder to crystal |
| Farbe | White to Orange to Green |
| Löslichkeit | 18g/L at 25℃ |
| BRN | 785074 |
| InChI | InChI=1S/C11H12O4/c1-15-9-4-2-8(3-5-9)10(12)6-7-11(13)14/h2-5H,6-7H2,1H3,(H,13,14) |
| InChIKey | OMTDIBZSUZNVJK-UHFFFAOYSA-N |
| SMILES | C1(C=CC(OC)=CC=1)C(=O)CCC(=O)O |
| LogP (Verteilungskoeffizient) | 1.38 |
| CAS Datenbank | 3153-44-4(CAS DataBase Reference) |
Sicherheit & Vorschriften
| GHS-Einstufung | This chemical does not meet GHS hazard criteria for 2.2% (1 of 46) 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 46 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Regulatorische Informationen | Status: Active Update: 20-10-2017 https://echa.europa.eu/registration-dossier/-/registered-dossier/20854 |
| Hazard Classes and Categories | Skin Irrit. 2 (97.8%) |
| Wassergefährdungsklasse (WGK) | 3 |
| Zollcode | 29163990 |
| R-Sätze (R) | 36/37/38 |
| Gefahrensymbole | Xi |
| Sicherheitshinweise (S) | 26-36 |
| Gefahrenklasse | IRRITANTEye Irrit. 2Skin Irrit. 2STOT SE 3 |
| Lagerklasse | 11 - Combustible Solids |
Anwendungen & Verwendung
Verwenden
3-(4-Methoxybenzoyl)propionic acid (MBPA), with molecular formula C11H12O4, melts at 419 K and forms inversion dimers via intermolecular hydrogen bonds in its monoclinic crystal structure[1][2].