HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
2-(4-Chlorbenzoyl)benzoesure
CBBA · NSC 7825 · 2-(4-Chloro · TIMTEC-BB SBB003088 · p-Chlorobenzoylbenzoic acid · 4-Chlro-2-benzoylbenzoic acid · 2-(4-Chlorobenzoyl)benzoicaci · 2-Carboxy-4-chlorobenzophenone
Identifikatoren & physikalische Daten
| CAS No. | 60839-51-2 |
|---|---|
| Summenformel | C14H9ClO3 |
| Durchschnittliche Molmasse | 260,67 g/mol |
| Monoisotopische Masse | 260,0240218 g/mol |
| SMILES | O=C(O)c1ccccc1C(=O)c1ccc(Cl)cc1 |
| InChIKey | YWECCEXWKFHHQJ-UHFFFAOYSA-N |
| PubChem CID | 66564 |
| ChEMBL | CHEMBL81936 |
| EC No. | 201-615-9 |
| DTXSID | DTXSID1058927 |
| Lokaler Name | 2-(4-Chlorbenzoyl)benzoesure |
Chemische & physikalische Eigenschaften
| XLogP | 3,1 |
|---|---|
| Polarare Oberfläche (TPSA) | 54,4 |
| H-Brücken-Donoren | 1 |
| H-Brücken-Akzeptoren | 3 |
| Frei drehbare Bindungen | 3 |
| Schwere Atome | 18 |
| Formalladung | 0 |
| Komplexität | 321 |
| Schmelzpunkt | 149-150 °C (lit.) |
| Siedepunkt | 470.8±30.0 °C(Predicted) |
| Dichte | 1.357±0.06 g/cm3(Predicted) |
| Dampfdruck | 0Pa at 20℃ |
| Lagerbedingungen | Sealed in dry,Room Temperature |
| Löslichkeit | 0.28g/l136mg/L at 20℃ |
| Aggregatzustand | Solid |
| pKa (Säurekonstante) | 3.26±0.36(Predicted) |
| Farbe | White to Off-White |
| pH | 3 (1g/l, H2O, 20℃) |
| BRN | 649894 |
| Henry-Konstante | 3.4×105 mol/(m3Pa) at 25℃, Zhang et al. (2010) |
| InChI | 1S/C14H9ClO3/c15-10-7-5-9(6-8-10)13(16)11-3-1-2-4-12(11)14(17)18/h1-8H,(H,17,18) |
| InChIKey | YWECCEXWKFHHQJ-UHFFFAOYSA-N |
| SMILES | OC(=O)c1ccccc1C(=O)c2ccc(Cl)cc2 |
| LogP (Verteilungskoeffizient) | 1 at 25℃ |
| CAS Datenbank | 85-56-3(CAS DataBase Reference) |
| EPA chemische Informationen | Benzoic acid, 2-(4-chlorobenzoyl)- (85-56-3) |
Sicherheit & Vorschriften
| GHS-Einstufung | WarningH302 (60.5%): Harmful if swallowed [Warning Acute toxicity, oral]H315 (98.2%): Causes skin irritation [Warning Skin corrosion/irritation]H319 (98.2%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]H335 (97.4%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposureRespiratory tract irritation]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 114 reports by companies from 10 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. |
|---|---|
| Regulatorische Informationen | Status: Active Update: 08-03-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/22870 |
| Hazard Classes and Categories | Acute Tox. 4 (60.5%)Skin Irrit. 2 (98.2%)Eye Irrit. 2A (98.2%)STOT SE 3 (97.4%) |
| Wassergefährdungsklasse (WGK) | 3 |
| TSCA-Inventar-Status | TSCA listed |
| Zollcode | 29183000 |
| R-Sätze (R) | 36/37/38 |
| Gefahrensymbole | Xi |
| hazard_note | Irritant |
| Sicherheitshinweise (S) | 26-37/39 |
| Lagerklasse | 11 - Combustible Solids |
| Gefahrenklasse | Acute Tox. 4 Oral |
Anwendungen & Verwendung
Verwenden
2-(4-Chlorobenzoyl)benzoic acid was used in the preparation of bisphthalazinone monomers, required for the synthesis of phthalazinone containing poly(arylene ether)s, poly(arylene thioether)s and poly(arylene sulfone)s.