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Isopropylchloracetat
ClCH2 · AKOS BBS-00003849 · ClCH2C(O)OCH(CH3)2 · Isopropyl chloroacet · ISOPROPYL CHLOROACETATE · Isopropylchloroacetrate · ISOPROPYL CHORO ACETATE · isopropylchloroethanoate
Identifikatoren & physikalische Daten
| CAS No. | 105-48-6 |
|---|---|
| Summenformel | C5H9ClO2 |
| Durchschnittliche Molmasse | 136,58 g/mol |
| Monoisotopische Masse | 136,02910721 g/mol |
| SMILES | CC(C)OC(=O)CCl |
| InChIKey | VODRWDBLLGYRJT-UHFFFAOYSA-N |
| PubChem CID | 7759 |
| EC No. | 203-301-7 |
| DTXSID | DTXSID6059316 |
| Lokaler Name | Isopropylchloracetat |
Chemische & physikalische Eigenschaften
| XLogP | 1,5 |
|---|---|
| Polarare Oberfläche (TPSA) | 26,3 |
| H-Brücken-Donoren | 0 |
| H-Brücken-Akzeptoren | 2 |
| Frei drehbare Bindungen | 3 |
| Schwere Atome | 8 |
| Formalladung | 0 |
| Komplexität | 80,5 |
| Stoffklassen | Flammable agents - 3rd degree |
| SpringerMaterials Properties | Boiling point |
| Physical Description | Isopropyl chloroacetate appears as a clear colorless liquid. Less dense than water. Vapors heavier than air. Used to make other chemicals. |
| Siedepunkt | 149-150 °C(lit.) |
| Dichte | 1.096 g/mL at 25 °C(lit.) |
| Brechungsindex | n20/D 1.419(lit.) |
| Flammpunkt | 159 °F |
| Aggregatzustand | clear liquid |
| Farbe | Colorless to Almost colorless |
| Löslichkeit | SLIGHTLY SOLUBLE |
| InChI | InChI=1S/C5H9ClO2/c1-4(2)8-5(7)3-6/h4H,3H2,1-2H3 |
| InChIKey | VODRWDBLLGYRJT-UHFFFAOYSA-N |
| SMILES | C(OC(C)C)(=O)CCl |
| CAS Datenbank | 105-48-6(CAS DataBase Reference) |
| NIST chemische Informationen | Chloroacetic acid isopropyl ester(105-48-6) |
| EPA chemische Informationen | Acetic acid, chloro-, 1-methylethyl ester (105-48-6) |
Sicherheit & Vorschriften
| GHS-Einstufung | DangerH226: Flammable liquid and vapor [Warning Flammable liquids]P210, P233, P240, P241, P242, P243, P261, P264, P264+P265, P270, P271, P280, P301+P316, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P370+P378, P403+P233, P403+P235, P405, and P501 (click each P-code to see the statement)H226 (100%): Flammable liquid and vapor [Warning Flammable liquids] |
|---|---|
| Regulatorische Informationen | The New Jersey Worker and Community Right to Know Act requires public and private employers to provide information about hazardous substances at their workplaces. (N.J.S.A. 34:5A-1 et. seq.) |
| DOT-Kennzeichnung | Flammable Liquid |
| Brandgefahren | Excerpt from ERG Guide 127 [Flammable Liquids (Water-Miscible)]:· HIGHLY FLAMMABLE: Will be easily ignited by heat, sparks or flames. |
| Gesundheitsgefahren | Excerpt from ERG Guide 127 [Flammable Liquids (Water-Miscible)]:· Inhalation or contact with material may irritate or burn skin and eyes. |
| DOT-Nummer und Handbuch | 2947 127 |
| Reaktive Gruppe | Esters, Sulfate Esters, Phosphate Esters, Thiophosphate Esters, and Borate Esters |
| Reactivity Alerts | Highly Flammable |
| Reactivity Profile | ISOPROPYL CHLOROACETATE is an ester. Esters react with acids to liberate heat along with alcohols and acids. Strong oxidizing acids may cause a vigorous reaction that is sufficiently exothermic to ignite the reaction products. Heat is also generated by the interaction of esters with caustic solutions. Flammable hydrogen is generated by mixing esters with alkali metals and hydrides. |
| DOT Hazard Classification | Isopropyl chloroacetateUN2947Class 3 Flammable and combustible liquid (49 eCFR § 173.120)PG III: the degree of danger presented by the material is minor |
| Air and Water Reactions | Highly flammable. Soluble in water. |
| Hazard Classes and Categories | Flam. Liq. 3 (100%)Flammable liquid - category 3Flammable liquids - Category 3Flammable agents - 3rd degree |
| Brandbekämpfung | Excerpt from ERG Guide 127 [Flammable Liquids (Water-Miscible)]: |
| Freisetungsmaßnahmen | · CALL 911. Then call emergency response telephone number on shipping paper. If shipping paper not available or no answer, refer to appropriate telephone number listed on the inside back cover.· ELIMINATE all ignition sources (no smoking, flares, sparks or flames) from immediate area. |
| Erste Hilfe | Excerpt from ERG Guide 127 [Flammable Liquids (Water-Miscible)]:General First Aid: |
| Expositionsschutz und Persönliche Schutzausrüstung | · Wear positive pressure self-contained breathing apparatus (SCBA). |
| Freisetung ohne Brand | Excerpt from ERG Guide 127 [Flammable Liquids (Water-Miscible)]: |
| Isolation and Evacuation | Excerpt from ERG Guide 127 [Flammable Liquids (Water-Miscible)]:Immediate precautionary measure |
| Personal Protective Equipment (PPE) | Excerpt from ERG Guide 127 [Flammable Liquids (Water-Miscible)]: |
| Emergency Response Planning Guidelines | CAUTION: The majority of these products have a very low flash point. Use of water spray when fighting fire may be inefficient. |
| Wassergefährdungsklasse (WGK) | 1 |
| TSCA-Inventar-Status | TSCA listed |
| UN-Transportnummer | UN 2947 |
| Zollcode | 29154000 |
| R-Sätze (R) | 10-25-36/37/38 |
| Gefahrensymbole | T |
| Sicherheitshinweise (S) | 26-37/39-45-1/2 |
| Gefahrenklasse | 3 |
| Verpackungsgruppe | III |
Anwendungen & Verwendung
Verwenden
Isopropyl Chloroacetate is used as a reactant in the design, synthesis, and 3D-QSAR analysis of novel oxadiazolones as protoporphyrinogen oxidase inhibitors.