HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
4-Benzoylbenzoesure
4-BENZOYLBENZOIC ACID · Benzoic acid, 4-benzoyl- · P-BROMOBENZHYDROL · 4-benzoylbenzoate · 4-Bromobenzhydrol · Benzoylbenzoicacid · RARECHEM AL BO 0331 · P-BENZOYLBENZOIC ACID
Identifikatoren & physikalische Daten
| CAS No. | 611-95-0 |
|---|---|
| Summenformel | C14H10O3 |
| Durchschnittliche Molmasse | 226,23 g/mol |
| Monoisotopische Masse | 226,06299418 g/mol |
| SMILES | O=C(O)c1ccc(C(=O)c2ccccc2)cc1 |
| InChIKey | IFQUPKAISSPFTE-UHFFFAOYSA-N |
| PubChem CID | 69147 |
| ChEMBL | CHEMBL192648 |
| EC No. | 210-286-0 |
| DTXSID | DTXSID60209996 |
| Lokaler Name | 4-Benzoylbenzoesure |
Chemische & physikalische Eigenschaften
| XLogP | 3 |
|---|---|
| Polarare Oberfläche (TPSA) | 54,4 |
| H-Brücken-Donoren | 1 |
| H-Brücken-Akzeptoren | 3 |
| Frei drehbare Bindungen | 3 |
| Schwere Atome | 17 |
| Formalladung | 0 |
| Komplexität | 284 |
| Schmelzpunkt | 198-200 °C (lit.) |
| Siedepunkt | 327.84°C (rough estimate) |
| Dichte | 1.2022 (rough estimate) |
| Brechungsindex | 1.5767 (estimate) |
| Lagerbedingungen | Sealed in dry,Room Temperature |
| Löslichkeit | DMSO (Slightly), Methanol (Slightly)It is soluble in water (partly). |
| Aggregatzustand | Crystalline Powder |
| pKa (Säurekonstante) | 3.79±0.10(Predicted) |
| Farbe | White to light beige |
| BRN | 1960224 |
| Stabilität | Stable. Incompatible with strong bases, strong oxidizing agents. |
| InChI | InChI=1S/C14H10O3/c15-13(10-4-2-1-3-5-10)11-6-8-12(9-7-11)14(16)17/h1-9H,(H,16,17) |
| InChIKey | IFQUPKAISSPFTE-UHFFFAOYSA-N |
| SMILES | C(O)(=O)C1=CC=C(C(=O)C2=CC=CC=C2)C=C1 |
| CAS Datenbank | 611-95-0(CAS DataBase Reference) |
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 7 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Regulatorische Informationen | Benzoic acid, 4-benzoyl-: Does not have an individual approval but may be used under an appropriate group standard |
| Hazard Classes and Categories | Skin Irrit. 2 (100%) |
| Wassergefährdungsklasse (WGK) | 3 |
| Zollcode | 29145090 |
| RTECS-Nr. | DG3650000 |
| R-Sätze (R) | 36/37/38 |
| Gefahrensymbole | Xi |
| hazard_note | Irritant |
| Sicherheitshinweise (S) | 22-24/25-36-26-37/39 |
| Lagerklasse | 11 - Combustible Solids |
Anwendungen & Verwendung
Verwenden
4-Benzoylbenzoic acid,is a important organic intermediate. It can be used in agrochemical, pharmaceutical and dyestuff field etc.