HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
4'-Chloracetoacetanilid
AAPCA · AI3-17671 · oroacetoacetaniL · TIMTEC-BB SBB003431 · 4'-Chloroacetoacetan · p-chlorodiacetanilide · LABOTEST-BB LT01274571 · p-Chloro-N-acetanilide
Identifikatoren & physikalische Daten
| CAS No. | 101-92-8 |
|---|---|
| Summenformel | C10H10ClNO2 |
| Durchschnittliche Molmasse | 211,64 g/mol |
| Monoisotopische Masse | 211,04000624 g/mol |
| SMILES | CC(=O)CC(=O)Nc1ccc(Cl)cc1 |
| InChIKey | JMRJWEJJUKUBEA-UHFFFAOYSA-N |
| PubChem CID | 7587 |
| ChEBI | CHEBI:35090 |
| EC No. | 202-989-6 |
| DTXSID | DTXSID3036654 |
| Lokaler Name | 4'-Chloracetoacetanilid |
Chemische & physikalische Eigenschaften
| XLogP | 2,1 |
|---|---|
| Polarare Oberfläche (TPSA) | 46,2 |
| H-Brücken-Donoren | 1 |
| H-Brücken-Akzeptoren | 2 |
| Frei drehbare Bindungen | 3 |
| Schwere Atome | 14 |
| Formalladung | 0 |
| Komplexität | 222 |
| Stoffklassen | Nitrogen Compounds -> Other Aromatics (Nitrogen) |
| SpringerMaterials Properties | Nuclear quadrupole resonance spectroscopy |
| Color/Form | CRYSTALS FROM ETHER, ALCOHOL |
| Löslichkeit | VERY SOL IN ALCOHOL, ETHER, BENZENEacetone: soluble25mg/mL, clear, colorless to light yellow |
| Schmelzpunkt | 66-67 °C131-134 °C (lit.) |
| Physical Description | Solid[HSDB] |
| Collision Cross Section | 143.8 Ų [M-H]- [CCS Type: DTBuffer gas: N2Ionization: ESI-Dataset: TOXCASTSource Identifier: DTXSID3036654] |
| Siedepunkt | 303°C (rough estimate) |
| Dichte | 1.44 g/cm3 (20℃) |
| Dampfdichte | 7.31 |
| Brechungsindex | 1.5388 (estimate) |
| Flammpunkt | 350°F(COC) |
| Lagerbedingungen | Inert atmosphere,Room Temperature |
| Aggregatzustand | Crystalline Powder |
| pKa (Säurekonstante) | 11.00±0.46(Predicted) |
| Farbe | Off-white to beige |
| InChI | 1S/C10H10ClNO2/c1-7(13)6-10(14)12-9-4-2-8(11)3-5-9/h2-5H,6H2,1H3,(H,12,14) |
| InChIKey | JMRJWEJJUKUBEA-UHFFFAOYSA-N |
| SMILES | CC(=O)CC(=O)Nc1ccc(Cl)cc1 |
| CAS Datenbank | 101-92-8(CAS DataBase Reference) |
| NIST chemische Informationen | Butanamide, N-(4-chlorophenyl)-3-oxo-(101-92-8) |
| EPA chemische Informationen | Butanamide, N-(4-chlorophenyl)-3-oxo- (101-92-8) |
Sicherheit & Vorschriften
| GHS-Einstufung | WarningH315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]P264, P264+P265, P280, P302+P352, P305+P351+P338, P321, P332+P317, P337+P317, and P362+P364 (click each P-code to see the statement)The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory. |
|---|---|
| Regulatorische Informationen | Chemical: Butanamide, N-(4-chlorophenyl)-3-oxo- |
| Weitere Sicherheitsinformationen | Evaluation - Chemicals not considered for in depth evaluation - Not commercially active in Australia |
| Gefahrenübersicht | May cause irritation[Aldrich MSDS] |
| Hazard Classes and Categories | Skin Irrit. 2 (100%) |
| Wassergefährdungsklasse (WGK) | 1 |
| TSCA-Inventar-Status | TSCA listed |
| Zollcode | 29242990 |
| RTECS-Nr. | AK4375000 |
| Toxizität | ipr-mus LDLo 500 mg/kg CBCCT* 4,225,52 |
| Sicherheitshinweise (S) | 24/25 |
| Lagerklasse | 13 - Non Combustible Solids |
| Gefahrstoffdaten | 101-92-8(Hazardous Substances Data) |
Anwendungen & Verwendung
Verwenden
4′-Chloroacetoacetanilide was used in recombinant androgen receptor competitive binding assay for analysis of natural, synthetic and environmental chemicals.