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Ethyl-4-chloracetoacetat
ETHYL 4-CHLORO-3-OXOBUTANOATE · Ethyl 4-chloro-3-oxobutyrate · 4-CHLOROACETOACETIC ACID ETHYL ESTER · oroacetoacetate · AKOS BBS-00004336 · Ethyl 4-chloroacetoa · 4-Chloro-acetoacetic · Amlodipine Impurity R
Identifikatoren & physikalische Daten
| CAS No. | 638-07-3 |
|---|---|
| Summenformel | C6H9ClO3 |
| Durchschnittliche Molmasse | 164,59 g/mol |
| Monoisotopische Masse | 164,02402183 g/mol |
| SMILES | CCOC(=O)CC(=O)CCl |
| InChIKey | OHLRLMWUFVDREV-UHFFFAOYSA-N |
| PubChem CID | 69484 |
| ChEMBL | CHEMBL3187729 |
| EC No. | 211-317-0 |
| DTXSID | DTXSID4044454 |
| Lokaler Name | Ethyl-4-chloracetoacetat |
Chemische & physikalische Eigenschaften
| XLogP | 0,9 |
|---|---|
| Polarare Oberfläche (TPSA) | 43,4 |
| H-Brücken-Donoren | 0 |
| H-Brücken-Akzeptoren | 3 |
| Frei drehbare Bindungen | 5 |
| Schwere Atome | 10 |
| Formalladung | 0 |
| Komplexität | 133 |
| SpringerMaterials Properties | Optical coefficient |
| Schmelzpunkt | -8 °C |
| Siedepunkt | 115 °C/14 mmHg (lit.) |
| Dichte | 1.218 g/mL at 25 °C (lit.) |
| Dampfdruck | 7hPa at 20℃ |
| Brechungsindex | n20/D 1.452(lit.) |
| Flammpunkt | 206 °F |
| Lagerbedingungen | 2-8°C |
| Löslichkeit | 47.0g/l47.5 g/L (20 ºC) |
| Aggregatzustand | Liquid |
| pKa (Säurekonstante) | 9.56±0.46(Predicted) |
| Farbe | Clear colorless to pale reddish-yellow |
| pH | 2.9 (10g/l, H2O, 20℃) |
| Explosionsgrenze | 1.8%(V) |
| BRN | 1761275 |
| InChI | 1S/C6H9ClO3/c1-2-10-6(9)3-5(8)4-7/h2-4H2,1H3 |
| InChIKey | OHLRLMWUFVDREV-UHFFFAOYSA-N |
| SMILES | CCOC(=O)CC(=O)CCl |
| LogP (Verteilungskoeffizient) | 0.68 at 25℃ |
| CAS Datenbank | 638-07-3(CAS DataBase Reference) |
| NIST chemische Informationen | Butanoic acid, 4-chloro-3-oxo-, ethyl ester(638-07-3) |
| EPA chemische Informationen | Ethyl 4-chloroacetoacetate (638-07-3) |
Sicherheit & Vorschriften
| GHS-Einstufung | DangerH301 (100%): Toxic if swallowed [Danger Acute toxicity, oral]P260, P261, P262, P264, P264+P265, P270, P272, P273, P280, P301+P316, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P321, P330, P333+P317, P361+P364, P362+P364, P363, P391, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 77 reports by companies from 12 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Regulatorische Informationen | Chemical: Butanoic acid, 4-chloro-3-oxo-, ethyl esterStatus: Active Update: 24-11-2017 https://echa.europa.eu/registration-dossier/-/registered-dossier/21272Ethyl 4-chloroacetoacetate: Does not have an individual approval but may be used under an appropriate group standard |
| Hazard Classes and Categories | Acute Tox. 3 (100%) |
| F | 8-10-19-21 |
| Wassergefährdungsklasse (WGK) | 3 |
| TSCA-Inventar-Status | TSCA listed |
| UN-Transportnummer | UN 2922 8/PG 2 |
| Zollcode | 29183000 |
| RTECS-Nr. | AK5110000 |
| R-Sätze (R) | 25-34-51/53-24/25-36 |
| Gefahrensymbole | T,N,C |
| Sicherheitshinweise (S) | 26-36-45-61-36/37/39-27 |
| Gefahrenklasse | 8Acute Tox. 3 DermalAcute Tox. 3 OralAquatic Chronic 2Eye Dam. 1Skin Corr. 1B |
| Verpackungsgruppe | II |
| Lagerklasse | 6.1A - Combustible acute toxic Cat. 1 and 2very toxic hazardous materials |
Anwendungen & Verwendung
Beschreibung
Ethyl 4-chloroacetoacetate is a chemical compound, which for the ethyl esters of acetoacetic acid belongs. It is a starting material in various syntheses.
Verwenden
Ethyl 4-chloroacetoacetate is used as a precursor in the preparation of phosphorous ylides. It finds application in regular film coating, pharmaceutical coating and formulation.