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4'-Chloracetanilid
4-CHLOROACETANILIDE · paracetamol impurity J · ACETAMINOPHEN IMPURITY J · NSC 444 · NSC 40563 · 4-Chloroacetan · PARACETAMOL RC J · 4-CHLORACETANILIDE
Identifikatoren & physikalische Daten
| CAS No. | 539-03-7 |
|---|---|
| Summenformel | C8H8ClNO |
| Durchschnittliche Molmasse | 169,61 g/mol |
| Monoisotopische Masse | 169,0294416 g/mol |
| SMILES | CC(=O)Nc1ccc(Cl)cc1 |
| InChIKey | GGUOCFNAWIODMF-UHFFFAOYSA-N |
| PubChem CID | 10871 |
| ChEMBL | CHEMBL15991 |
| ChEBI | CHEBI:116915 |
| EC No. | 208-707-8 |
| DTXSID | DTXSID0060228 |
| Lokaler Name | 4'-Chloracetanilid |
Chemische & physikalische Eigenschaften
| XLogP | 2,1 |
|---|---|
| Polarare Oberfläche (TPSA) | 29,1 |
| H-Brücken-Donoren | 1 |
| H-Brücken-Akzeptoren | 1 |
| Frei drehbare Bindungen | 1 |
| Schwere Atome | 11 |
| Formalladung | 0 |
| Komplexität | 141 |
| LogP (Verteilungskoeffizient) | Log Kow = 2.12 |
| Dichte | 1.385 AT 22 °C/4 °C1,385 g/cm3 |
| Color/Form | ORTHORHOMBIC CRYSTALS FROM AQ GLACIAL ACETIC ACID, ALCOHOL, OR ACETONE |
| Löslichkeit | PRACTICALLY INSOL IN /COLD/ WATERREADILY SOL IN ALC, ETHERREADILY SOL IN CARBON DISULFIDESLIGHTLY SOL IN CARBON TETRACHLORIDE, BENZENESOL IN HOT WATERdioxane: 50 mg/mL hot, clearInsoluble in water. |
| Siedepunkt | 333 °C |
| Schmelzpunkt | 178-179 °C176-178 °C(lit.) |
| Dampfdruck | 0.0000963 [mmHg] |
| Physical Description | Solid[HSDB] White or light brown powder[Alfa Aesar MSDS] |
| Brechungsindex | 1.5670 (estimate) |
| Flammpunkt | 333°C |
| Lagerbedingungen | 2-8°C |
| pKa (Säurekonstante) | 14.25±0.70(Predicted) |
| Aggregatzustand | Crystalline Powder |
| Farbe | White or grayish-beige |
| Merck | 14,2111 |
| BRN | 509638 |
| Henry-Konstante | 2.1×100 mol/(m3Pa) at 25℃, HSDB (2015) |
| InChI | 1S/C8H8ClNO/c1-6(11)10-8-4-2-7(9)3-5-8/h2-5H,1H3,(H,10,11) |
| InChIKey | GGUOCFNAWIODMF-UHFFFAOYSA-N |
| SMILES | CC(=O)Nc1ccc(Cl)cc1 |
| CAS Datenbank | 539-03-7(CAS DataBase Reference) |
| EPA chemische Informationen | 4-Chloroacetanilide (539-03-7) |
Sicherheit & Vorschriften
| GHS-Einstufung | WarningH315 (98%): Causes skin irritation [Warning Skin corrosion/irritation]H319 (98%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]H335 (95.9%): 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 49 reports by companies from 9 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 | Chemical: Acetamide, N-(4-chlorophenyl)- |
| Gefahrenübersicht | Causes Heinz body formation, hemolysis, and spleen enlargement in ratsExhibits nephrotoxic and hepatotoxic potential in intraperitoneal studies of rats[HSDB] Causes decreased body temperature in intraperitoneal lethal-dose studies of rats[RTECS] A skin and strong eye irritant[Alfa Aesar MSDS] See Acetanilide. |
| Hazard Classes and Categories | Skin Irrit. 2 (98%)Eye Irrit. 2 (98%)STOT SE 3 (95.9%) |
| Entsorgungsverfahren | SRP: At the time of review, criteria for land treatment or burial (sanitary landfill) disposal practices are subject to significant revision. Prior to implementing land disposal of waste residue (including waste sludge), consult with environmental regulatory agencies for guidance on acceptable disposal practices. |
| Umweltverhalten | TERRESTRIAL FATE: An estimated Koc of 340(1,SRC) based on an experimental log Kow(2) suggests that p-chloroacetanilide will have moderate mobility in soil(3,SRC)leaching of this compound may be possible(SRC). Incomplete information is available regarding the biodegradation potential of p-chloroacetanilide |
Anwendungen & Verwendung
Verwenden
4'-Chloroacetanilide is used in pharmaceutical preparations, using PGC column. And also used in the synthesis of alprazolam.