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2-Chlorcyclohexanon
2-Chlorocyclohexan-1-one · UNII:1134E5H2KV · Chlorocyclohexanone · 2-chloro-cyclohexanon · 2-CHLOROCYCLOHEXANONE · 2-Chloro-1-cyclohexanone · Cyclohexanone, 2-chloro- · alpha-Chlorocyclohexanone
Identifikatoren & physikalische Daten
| CAS No. | 822-87-7 |
|---|---|
| Summenformel | C6H9ClO |
| Durchschnittliche Molmasse | 132,59 g/mol |
| Monoisotopische Masse | 132,03419259 g/mol |
| SMILES | O=C1CCCCC1Cl |
| InChIKey | CCHNWURRBFGQCD-UHFFFAOYSA-N |
| PubChem CID | 13203 |
| ChEMBL | CHEMBL3183260 |
| EC No. | 212-505-5 |
| DTXSID | DTXSID1021530 |
| Lokaler Name | 2-Chlorcyclohexanon |
Chemische & physikalische Eigenschaften
| XLogP | 1,5 |
|---|---|
| Polarare Oberfläche (TPSA) | 17,1 |
| H-Brücken-Donoren | 0 |
| H-Brücken-Akzeptoren | 1 |
| Frei drehbare Bindungen | 0 |
| Schwere Atome | 8 |
| Formalladung | 0 |
| Komplexität | 101 |
| Schmelzpunkt | 23 °C (lit.) |
| Siedepunkt | 82-83 °C/10 mmHg (lit.) |
| Dichte | 1.161 g/mL at 25 °C (lit.) |
| Brechungsindex | n20/D 1.484(lit.) |
| Flammpunkt | 180 °F |
| Lagerbedingungen | 2-8°C |
| Aggregatzustand | Liquid |
| Farbe | colorless to very deep brown |
| Löslichkeit | Insoluble in water. |
| BRN | 774100 |
| InChI | 1S/C6H9ClO/c7-5-3-1-2-4-6(5)8/h5H,1-4H2 |
| InChIKey | CCHNWURRBFGQCD-UHFFFAOYSA-N |
| SMILES | ClC1CCCCC1=O |
| CAS Datenbank | 822-87-7(CAS DataBase Reference) |
| NIST chemische Informationen | Cyclohexanone, 2-chloro-(822-87-7) |
| EPA chemische Informationen | Cyclohexanone, 2-chloro- (822-87-7) |
Sicherheit & Vorschriften
| GHS-Einstufung | WarningH315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]P261, P264, P264+P265, P271, P272, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P333+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. |
|---|---|
| Regulatorische Informationen | Chemical: Cyclohexanone, 2-chloro- |
| Hazard Classes and Categories | Skin Irrit. 2 (100%) |
| F | 10-19 |
| Wassergefährdungsklasse (WGK) | 3 |
| TSCA-Inventar-Status | TSCA listed |
| UN-Transportnummer | UN 3335 |
| Zollcode | 29147000 |
| RTECS-Nr. | GW1225000 |
| R-Sätze (R) | 36/37/38-43 |
| Gefahrensymbole | Xi |
| Sicherheitshinweise (S) | 26-36/37-37/39-36 |
| Lagerklasse | 11 - Combustible Solids |
| Gefahrenklasse | Eye Irrit. 2Skin Irrit. 2Skin Sens. 1STOT SE 3 |
Anwendungen & Verwendung
Verwenden
2-Chlorocyclohexanone, is an intermediate in the synthesis of variety of pharmaceutical compounds. It is also an intermediate in the synthesis of 1-Chloro-2-methylenecyclohexane .