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1-Chlor-3,3-dimethylbutan-2-on
1-CHLORO-3,3-DIMETHYLBUTAN-2-ONE · CHLOROPINACOLONE · alpha-Chloropinacolone · chlorpinakolin · Chloropinacoline · Monochlorofenone · a-Chloropinacolin · 1-CHLOROPINACOLIN
Identifikatoren & physikalische Daten
| CAS No. | 13547-70-1 |
|---|---|
| Summenformel | C6H11ClO |
| Durchschnittliche Molmasse | 134,6 g/mol |
| Monoisotopische Masse | 134,04984265 g/mol |
| SMILES | CC(C)(C)C(=O)CCl |
| InChIKey | ULSAJQMHTGKPIY-UHFFFAOYSA-N |
| PubChem CID | 83572 |
| ChEMBL | CHEMBL3185760 |
| EC No. | 236-920-6 |
| DTXSID | DTXSID8027749 |
| Lokaler Name | 1-Chlor-3,3-dimethylbutan-2-on |
Chemische & physikalische Eigenschaften
| XLogP | 2 |
|---|---|
| Polarare Oberfläche (TPSA) | 17,1 |
| H-Brücken-Donoren | 0 |
| H-Brücken-Akzeptoren | 1 |
| Frei drehbare Bindungen | 2 |
| Schwere Atome | 8 |
| Formalladung | 0 |
| Komplexität | 91,2 |
| Schmelzpunkt | −13 °C(lit.) |
| Siedepunkt | 170-173 °C(lit.) |
| Dichte | 1.025 g/mL at 25 °C(lit.) |
| Brechungsindex | n20/D 1.442(lit.) |
| Flammpunkt | 153 °F |
| Lagerbedingungen | Inert atmosphere,2-8°C |
| Aggregatzustand | clear liquid |
| Farbe | Colorless to Yellow to Green |
| Löslichkeit | Not miscible in water. |
| InChI | InChI=1S/C6H11ClO/c1-6(2,3)5(8)4-7/h4H2,1-3H3 |
| InChIKey | ULSAJQMHTGKPIY-UHFFFAOYSA-N |
| SMILES | C(Cl)C(=O)C(C)(C)C |
| CAS Datenbank | 13547-70-1(CAS DataBase Reference) |
| NIST chemische Informationen | 2-Butanone, 1-chloro-3,3-dimethyl-(13547-70-1) |
| EPA chemische Informationen | 2-Butanone, 1-chloro-3,3-dimethyl- (13547-70-1) |
Sicherheit & Vorschriften
| GHS-Einstufung | DangerH302 (91.1%): Harmful if swallowed [Warning Acute toxicity, oral]P260, P261, P262, P264, P264+P265, P270, P271, P280, P284, P301+P317, P302+P352, P304+P340, P305+P351+P338, P316, P319, P320, P321, P330, P332+P317, P337+P317, P361+P364, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 45 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.H227: Combustible liquid [Warning Flammable liquids] |
|---|---|
| Hazard Classes and Categories | Acute Tox. 4 (91.1%)Flammable liquids - Category 4 |
| Wassergefährdungsklasse (WGK) | 3 |
| TSCA-Inventar-Status | TSCA listed |
| UN-Transportnummer | UN 2810 |
| Zollcode | 29147000 |
| RTECS-Nr. | EL7078000 |
| R-Sätze (R) | 22-23-36/37/38-26-24 |
| Gefahrensymbole | T,T+,Xi |
| Sicherheitshinweise (S) | 26-36-45-38-36/37/39-28A-36/37-28 |
| Gefahrenklasse | 6.1Acute Tox. 2 InhalationAcute Tox. 3 DermalAcute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3 |
| Verpackungsgruppe | III |
| Lagerklasse | 6.1A - Combustible acute toxic Cat. 1 and 2very toxic hazardous materials |
Anwendungen & Verwendung
Verwenden
1-Chloropinacolone is used as an intermediate for triazole compounds ( a five-membered ring structure compound contains three nitrogens and two carbons in the ring) which have biological activities such as antiviral, antibacterial, antifungal and antituberculous.