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1,3-Dichloraceton
DCA · 1,3-DICHLORO-2-PROPANONE · 1,3-dichloropropanone · dichloroacetone · SYM-DICHLOROACETONE · 1,3-dichloro-propan-2-one · 1,3-DCA · NSC 8745
Identifikatoren & physikalische Daten
| CAS No. | 534-07-6 |
|---|---|
| Summenformel | C3H4Cl2O |
| Durchschnittliche Molmasse | 126,97 g/mol |
| Monoisotopische Masse | 125,96392011 g/mol |
| SMILES | O=C(CCl)CCl |
| InChIKey | SUNMBRGCANLOEG-UHFFFAOYSA-N |
| PubChem CID | 10793 |
| ChEMBL | CHEMBL1231783 |
| ChEBI | CHEBI:156485 |
| EC No. | 208-585-6 |
| DTXSID | DTXSID2021577 |
| Lokaler Name | 1,3-Dichloraceton |
Chemische & physikalische Eigenschaften
| XLogP | 1,2 |
|---|---|
| Polarare Oberfläche (TPSA) | 17,1 |
| H-Brücken-Donoren | 0 |
| H-Brücken-Akzeptoren | 1 |
| Frei drehbare Bindungen | 2 |
| Schwere Atome | 6 |
| Formalladung | 0 |
| Komplexität | 46,8 |
| Stoffklassen | Flammable agents - 2nd degree |
| SpringerMaterials Properties | Schoenflies notation |
| Dichte | 1.3826 at 114.8 °F (EPA, 1998) - Denser than waterwill sink1.3826 at 46 °C/4 °C1.3826 @ 46°C1.383 g/mL at 25 °C(lit.) |
| Color/Form | Prisms or needlesPlates, needles on distillation |
| Löslichkeit | > 10% in water> 10% in ethanol> 10% in etheralcohol: very soluble27.9 g/L (20 º C) |
| Siedepunkt | 343 °F at 760 mmHg (EPA, 1998)173.4 °C173 °C @760 [mm Hg]73 °C733.4 mm Hg(lit.) |
| Schmelzpunkt | 113 °F (EPA, 1998)45 °C43 °C |
| Dampfdichte | 4.38 (EPA, 1998) - Heavier than airwill sink (Relative to Air)4.38 (vs air) |
| Brechungsindex | Index of refraction: 1.4716 at 40 °C1.4400 |
| Physical Description | 1,3-dichloroacetone appears as a crystalline solid. Denser than water and insoluble in water. Inhalation of dust or powder may cause adverse health reactions. |
| Other Experimental Properties | UV: 1-10 (Organic Electronic Spectral Data, Phillips et al, John Wiley & Sons, New York) /1,1-Dichloroacetone/ |
| Dampfdruck | <0.1 mm Hg ( 20 °C) |
| Flammpunkt | 193 °F |
| Lagerbedingungen | Refrigerator (+4°C) + Poison room |
| Aggregatzustand | Crystals |
| Farbe | White or colorless |
| Wichte | 1.383 |
| pH | 4.2 (10g/l, H2O, 20℃) |
| Merck | 14,3052 |
| BRN | 605456 |
| Dielektrizitätskonstante | 14.0(20℃) |
| InChI | 1S/C3H4Cl2O/c4-1-3(6)2-5/h1-2H2 |
| InChIKey | SUNMBRGCANLOEG-UHFFFAOYSA-N |
| SMILES | ClCC(=O)CCl |
| CAS Datenbank | 534-07-6(CAS DataBase Reference) |
| NIST chemische Informationen | 1,3-Dichloro-2-propanone(534-07-6) |
| EPA chemische Informationen | Bis(chloromethyl) ketone (534-07-6) |
Sicherheit & Vorschriften
| GHS-Einstufung | DangerH300 (100%): Fatal if swallowed [Danger Acute toxicity, oral]P203, P260, P262, P264, P264+P265, P270, P271, P273, P280, P284, P301+P316, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P318, P320, P321, P330, P361+P364, P363, P391, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 82 reports by companies from 9 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Regulatorische Informationen | Chemical: 2-Propanone, 1,3-dichloro-Status: Active Update: 15-02-2023 https://echa.europa.eu/registration-dossier/-/registered-dossier/170831,3-Dichloroacetone: Does not have an individual approval but may be used under an appropriate group standardThe 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 | Poison |
| Brandgefahren | When heated to decomposition, it emits highly toxic fumes of chlorides. This material may burn but does not ignite readily. Container may explode in heat of fire. (EPA, 1998)· Combustible material: may burn but does not ignite readily. |
| Gesundheitsgefahren | It may be fatal if inhaled, swallowed or absorbed through skin. Contact may cause burns to skin and eyes. Fire may produce irritating or poisonous gases. Runoff from fire control water may give off poisonous gases. Runoff from fire control or dilution water may cause pollution. (EPA, 1998)· TOXIC and/or CORROSIVEinhalation, ingestion or skin contact with material may cause severe injury or death. |
| Gefahrenübersicht | The major hazards encountered in the use and handling of bischloromethyl ketone stem from its toxicologic properties. Toxic by all routes (ie, inhalation, ingestion, and dermal absorption), exposure to this crystalline substance may occur from its use as vesicant or in the synthesis of citric acid. Effects from exposure may include contact burns to the skin and eyes, and even death with sufficiently high concentrations. In activities or situations where over exposure may occur, wear a self-contained breathing apparatus and chemical protective clothing which is specifically recommended by the shipper or producer. If contact should occur. immediately flush affected skin or eyes with running water for at least 15 minutes, and remove contaminated clothing and shoes at the site. While bischloromethyl ketone does not ignite easily, it may burn with the production of irritating and poisonous gases. Also, containers may explode violently in the heat of a fire. Fires involving bischloromethyl ketone may be extinguished with dry chemical, CO2, Halon, water spray, fog, or standard foam. Fight the fire from as far a distance as possible, and dike runoff from fire control water. Containers for international shipment by air and water must bear the labels, "Corrosive" and "Poison", respectively. Small spills of bischloromethyl ketone may be taken up and placed into containers for later disposal (liquid solutions are first absorbed by sand or other noncombustible material). Large liquid spills should be diked far ahead of the spill area for later disposal. Prior to implementing land disposal of bischloromethyl ketone, consult with environmental regulatory agencies for guidance. |
| DOT-Nummer und Handbuch | 2649 153 |
| Reaktive Gruppe | Halogenated Organic Compounds |
| Reactivity Profile | A halogenated ketone. Ketones are reactive with many acids and bases liberating heat and flammable gases (e.g., H2). The amount of heat may be sufficient to start a fire in the unreacted portion of the ketone. Ketones react with reducing agents such as hydrides, alkali metals, and nitrides to produce flammable gas (H2) and heat. Ketones are incompatible with isocyanates, aldehydes, cyanides, peroxides, and anhydrides. They react violently with aldehydes, HNO3, HNO3 + H2O2, and HClO4. |
| DOT Emergency Guidelines | /GUIDE 153: SUBSTANCES - TOXIC and/or CORROSIVE (Combustible)/ Fire or Explosion: Combustible material: may burn but does not ignite readily. When heated, vapors may form explosive mixtures with air: indoors, outdoors and sewers explosion hazards. Those substances designated with a (P) may polymerize explosively when heated or involved in a fire. Contact with metals may evolve flammable hydrogen gas. Containers may explode when heated. Runoff may pollute waterways. Substance may be transported in a molten form./GUIDE 153: SUBSTANCES - TOXIC and/or CORROSIVE (Combustible)/ Health: TOXICinhalation, ingestion or skin contact with material may cause severe injury or death. Contact with molten substance may cause severe burns to skin and eyes. Avoid any skin contact. Effects of contact or inhalation may be delayed. Fire may produce irritating, corrosive and/or toxic gases. Runoff from fire control or dilution water may be corrosive and/or toxic and cause pollution./GUIDE 153: SUBSTANCES - TOXIC and/or CORROSIVE (Combustible)/ Public Safety: CALL Emergency Response Telephone Number on Shipping Paper first. If Shipping Paper not available or no answer, refer to appropriate telephone number listed on the inside back cover. As an immediate precautionary measure, isolate spill or leak area in all directions for at least 50 meters (150 feet) for liquids and at least 25 meters (75 feet) for solids. Keep unauthorized personnel away. Stay upwind. Keep out of low areas. Ventilate enclosed areas./GUIDE 153: SUBSTANCES - TOXIC and/or CORROSIVE (Combustible)/ Protective Clothing: Wear positive pressure self-contained breathing apparatus (SCBA). Wear chemical protective clothing that is specifically recommended by the manufacturer. It may provide little or no thermal protection. Structural firefighters' protective clothing provides limited protection in fire situations ONLYit is not effective in spill situations where direct contact with the substance is possible.For more DOT Emergency Guidelines (Complete) data for BISCHLOROMETHYL KETONE (8 total), please visit the HSDB record page. |
| DOT Hazard Classification | 1,3-DichloroacetoneUN2649Div 6.1 Poisonous materials (49 eCFR § 173.132)PG II: the degree of danger presented by the material is medium |
| Air and Water Reactions | Insoluble in water. |
| CERCLA-Meldepflichtmengen | Releases of CERCLA hazardous substances are subject to the release reporting requirement of CERCLA section 103, codified at 40 CFR part 302, in addition to the requirements of 40 CFR part 355. Bis(chloromethyl) ketone is an extremely hazardous substance (EHS) subject to reporting requirements when stored in amounts in excess of its threshold planning quantity (TPQ) of 10/10,000 lbs. |
| Brandbekämpfung | Keep unnecessary people awayisolate hazard area and deny entry. Stay upwindkeep out of low areas. Ventilate closed spaces before entering them. Wear positive pressure breathing apparatus and special protective clothing. Remove and isolate contaminated clothing at the site. If water pollution occurs, notify appropriate authorities. |
| 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 | Warning: Bis(chloromethyl) ketone may be fatal if inhaled, swallowed, or absorbed through skin.General First Aid: |
| Expositionsschutz und Persönliche Schutzausrüstung | · Wear positive pressure self-contained breathing apparatus (SCBA). |
| Freisetung ohne Brand | Excerpt from ERG Guide 153 [Substances - Toxic and/or Corrosive (Combustible)]: |
| Entsorgungsverfahren | SRP: At the time of review, criteria for land treatment or burial (sanitary landfill) disposal practices are subject to significant revision. Prior to implementing land disposal of waste residue (including waste sludge), consult with environmental regulatory agencies for guidance on acceptable disposal practices. |
| Isolation and Evacuation | Excerpt from ERG Guide 153 [Substances - Toxic and/or Corrosive (Combustible)]:Immediate precautionary measure |
| Protective Action Criteria (PAC) | 0.025 [mg/m3]0.27 [mg/m3]1.0 [mg/m3] |
| Personal Protective Equipment (PPE) | For emergency situations, wear a positive pressure, pressure-demand, full facepiece self-contained breathing apparatus (SCBA) or pressure- demand supplied air respirator with escape SCBA and a fully-encapsulating, chemical resistant suit. (EPA, 1998) |
| Emergency Response Planning Guidelines | Small Fire |
| Human Toxicity Excerpts | Lacrimator ... |
| Non-Human Toxicity Excerpts | ... 1,3-Dichloro-2-propanone is strongly mutagenic without activation. |
| Probable Routes of Human Exposure | ... skin ... |
| F | 19 |
| Wassergefährdungsklasse (WGK) | 3 |
| TSCA-Inventar-Status | TSCA listed |
| UN-Transportnummer | UN 2649 |
| Zollcode | 29147090 |
| RTECS-Nr. | UC1430000 |
| R-Sätze (R) | 24-26/28-34-68-36/37/38-11 |
| Toxizität | mmo-sat 1250 ng/plate MUREAV 157,111,85 |
| Gefahrensymbole | T+,F |
| Sicherheitshinweise (S) | 26-36/37/39-45-28A-1-28-16 |
| Gefahrenklasse | 6.1Acute Tox. 1 InhalationAcute Tox. 2 DermalAcute Tox. 2 OralMuta. 2Skin Corr. 1B |
| Verpackungsgruppe | II |
| Lagerklasse | 6.1A - Combustible acute toxic Cat. 1 and 2very toxic hazardous materials |
| Gefahrstoffdaten | 534-07-6(Hazardous Substances Data) |
Anwendungen & Verwendung
Verwenden
1,3-Dichloroacetone was used as acceptor substrate in the cross-aldol reaction with donor substrates such as acetone, cyclopentanone and cyclohexanon