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3-(4-Chlorbenzoyl)propionsaeure
4-(4-CHLOROPHENYL)-4-OXOBUTANOIC ACID · PARACHLOR · AKOS 92467 · AKOS BB-9559 · TIMTEC-BB SBB003421 · Fenbufen Impurity 8 · Fenbufen Impurity 7 · 3-(4'-Chlorobenzoyl)Propionic
Identifikatoren & physikalische Daten
| CAS No. | 3984-34-7 |
|---|---|
| Summenformel | C10H9ClO3 |
| Durchschnittliche Molmasse | 212,63 g/mol |
| Monoisotopische Masse | 212,02402183 g/mol |
| SMILES | O=C(O)CCC(=O)c1ccc(Cl)cc1 |
| InChIKey | AHVASTJJVAYFPY-UHFFFAOYSA-N |
| PubChem CID | 77604 |
| ChEMBL | CHEMBL1741742 |
| EC No. | 223-627-3 |
| DTXSID | DTXSID30192902 |
| Lokaler Name | 3-(4-Chlorbenzoyl)propionsaeure |
Chemische & physikalische Eigenschaften
| XLogP | 2 |
|---|---|
| Polarare Oberfläche (TPSA) | 54,4 |
| H-Brücken-Donoren | 1 |
| H-Brücken-Akzeptoren | 3 |
| Frei drehbare Bindungen | 4 |
| Schwere Atome | 14 |
| Formalladung | 0 |
| Komplexität | 219 |
| Schmelzpunkt | 128-130 °C (lit.) |
| Siedepunkt | 305.28°C (rough estimate) |
| Dichte | 1.2781 (rough estimate) |
| Brechungsindex | 1.5470 (estimate) |
| Lagerbedingungen | Sealed in dry,Room Temperature |
| Löslichkeit | water: insoluble(lit.) |
| Aggregatzustand | powder to crystal |
| pKa (Säurekonstante) | 4.44±0.17(Predicted) |
| Farbe | White to Orange to Green |
| BRN | 2104409 |
| InChI | InChI=1S/C10H9ClO3/c11-8-3-1-7(2-4-8)9(12)5-6-10(13)14/h1-4H,5-6H2,(H,13,14) |
| InChIKey | AHVASTJJVAYFPY-UHFFFAOYSA-N |
| SMILES | C1(C=CC(Cl)=CC=1)C(=O)CCC(=O)O |
| CAS Datenbank | 3984-34-7(CAS DataBase Reference) |
Sicherheit & Vorschriften
| GHS-Einstufung | WarningH302 (16.7%): Harmful if swallowed [Warning Acute toxicity, oral]P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, 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 | Acute Tox. 4 (16.7%) |
| Wassergefährdungsklasse (WGK) | 3 |
| Zollcode | 29183000 |
| R-Sätze (R) | 36/37/38 |
| Gefahrensymbole | Xi |
| Sicherheitshinweise (S) | 24/25-37-26 |
| Gefahrenklasse | IRRITANT |
| Lagerklasse | 11 - Combustible Solids |
Anwendungen & Verwendung
Verwenden
NSC 5137, an aryl chloride, was studied in Pd-mediated Suzuki-Miyaura cross-coupling reactions with arylboronic acids, involving nucleophilic N-heterocyclic carbenes as ancilliary ligands.