Chloroacetone

Base Information

• Chemical Name: Chloroacetone
• CAS No.: 78-95-5
• Molecular Formula: C3H5ClO
• Molecular Weight: 92.5251
• Hs Code.: 29147000
• European Community (EC) Number: 201-161-1
• ICSC Number: 0760
• NSC Number: 30673
• UN Number: 1695
• UNII: 60ZTR74268
• DSSTox Substance ID: DTXSID0021547
• Nikkaji Number: J1.487G
• Wikipedia: Chloroacetone
• Wikidata: Q425346
• Metabolomics Workbench ID: 56768
• ChEMBL ID: CHEMBL1231084
• Mol file: 78-95-5.mol

Synonyms:1-chloropropanone;chloracetone;chloroacetone

Chemical Property of Chloroacetone

Chemical Property:

• Appearance/Colour: colourless to dark yellow liquid
• Vapor Pressure: 42 hPa (20 °C)
• Melting Point: -44.5 °C
• Refractive Index: n20/D 1.432(lit.)
• Boiling Point: 120 °C at 760 mmHg
• Flash Point: 27.8 °C
• PSA: 17.07000
• Density: 1.162 g/cm³
• LogP: 0.81420
• Storage Temp.: 2-8°C
• Sensitive.: Lachrymatory
• Solubility.: Chloroform, Methanol (Slightly)
• Water Solubility.: 124 g/L (20 ºC)
• XLogP3: 0.6
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 1
• Exact Mass: 92.0028925
• Heavy Atom Count: 5
• Complexity: 42.2
• Transport DOT Label: Poison Inhalation Hazard Flammable Liquid Corrosive

Purity/Quality:

95% ^*data from raw suppliers

1-Chloroacetone ^*data from reagent suppliers

Safty Information:

• Pictogram(s): T, F, Xi, T+, N
• Hazard Codes: T+,N,T,F,Xi
• Statements: 10-24/25-26-36/37/38-50/53
• Safety Statements: 16-23-36/37/39-45-60-61-38-28A-26

MSDS Files:

SDS file from LookChem

Useful:

• Chemical Classes: Other Classes -> Halogenated Ketones
• Canonical SMILES: CC(=O)CCl
• Inhalation Risk: A harmful contamination of the air can be reached very quickly on evaporation of this substance at 20 °C.
• Effects of Short Term Exposure: Lachrymation. The substance is severely irritating to the eyes, skin and respiratory tract.
• Uses: Couplers for color photography, enzyme inactivator, insecticides, perfumes, intermediate, organic synthesis, tear gas, polymerization of vinyl monomers. Manufacture of couplers for color photography; intermediate in manufacture of perfumes, antioxidants, drugs, plant growth regulators, defoliants, and herbicides Chloroacetone was used in the synthesis of double-chain nonionic surfactants with an acid decomposition function via acid-catalyzed condensation with fatty alcohols (octyl, decyl and dodecyl). It was also used in the synthesis of meso-tetramethyl tetrakis-(4-phenoxy acetone)calix[4]pyrrole. It can also be used to make dye couplers for color photography and used in the Feist-Benary synthesis of furans.

Technology Process of Chloroacetone

There total 101 articles about Chloroacetone which guide to synthetic route it. The literature collected by LookChem mainly comes from the sharing of users and the free literature resources found by Internet computing technology. We keep the original model of the professional version of literature to make it easier and faster for users to retrieve and use. At the same time, we analyze and calculate the most feasible synthesis route with the highest yield for your reference as below:

synthetic route:

Reference yield: 95.6%

acetone (67-64-1) → chloroacetone (78-95-5)

Guidance literature:

With chlorine; calcium carbonate; In water; at 110 ℃; Reagent/catalyst; Temperature;

Reference yield: 88.0%

acetone (67-64-1) → 1,1-Dichloroacetone (513-88-2) + chloroacetone (78-95-5)

Guidance literature:

With trichloroisocyanuric acid; boron trifluoride diethyl etherate; In acetic acid; for 1h; Yields of byproduct given; Heating;

Reference yield:

1,3-Dichloropropane (142-28-9) + 1-chloro-3-hydroxypropane (627-30-5) → glycidyl methyl ether (930-37-0) + 1,2-Epoxyhexane (1436-34-6) + 2,3-Dichloroprop-1-ene (78-88-6) + 2-chloroallyl alcohol (5976-47-6) + 1,2,2-trichloropropane (3175-23-3) + 1,2-Dichloropropane (26198-63-0,78-87-5) + cis-1,3-Dichloropropene (10061-01-5) + 1,2,3-trichloro-1-propene (13116-58-0) + (1Z)-1,2,3-trichloroprop-1-ene (96-19-5,13116-58-0,13116-57-9) + 1,3,3-trichloro-propene (2953-50-6) + 1t,3,3-trichloro-propene (2598-01-8) + chlorodibromomethane (124-48-1) + 1,1,2-trichloropropane (598-77-6) + 2,3-Dichloro-1-propanol (616-23-9) + 1,3-Dichloro-2-propanol (96-23-1) + 1,2,3-trichloropropane (96-18-4) + 3,3-dichloropropene (563-57-5) + 3,3-dichloroallyl chloride (2567-14-8) + acetaldehyde (75-07-0,9002-91-9) + allyl alcohol (107-18-6) + hydroxy-2-propanone (116-09-6) + chloroacetone (78-95-5) + cyclopentanone (120-92-3) + chlorobenzene (108-90-7) + isopropyl alcohol (67-63-0,8013-70-5) + 3-monochloro-1,2-propanediol (96-24-2) + acrolein (107-02-8,25068-14-8) + epichlorohydrin (106-89-8,24969-06-0,13403-37-7) + (E)-1,3-dichloro-prop-1-ene (10061-02-6)

Guidance literature:

With sodium hydroxide; water; at 45 - 62.4 ℃; under 112.511 - 750.075 Torr; Product distribution / selectivity;

upstream raw materials:

4-methyleneoxetan-2-one

2,3-Dichloroprop-1-ene

diazoacetone

1,2-propanediene

Downstream raw materials:

2-chloromethyl-2-methyloxiran

N-acetylmethyl piperidine

3-morpholinoacetone

1-(4-methylpiperazin-1-yl)propan-2-one

Refernces

Solid acid induced cyclocondensation: A facile, one-pot synthesis of 7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazines

10.1080/10426500214303

The research focuses on the facile, one-pot synthesis of 7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazines, a class of heterocycles with known antimicrobial and analgesic activities. The synthesis involves a cyclocondensation reaction catalyzed by sulfuric acid adsorbed on silica gel, starting from 4-amino-5-substituted-1,2,4-triazole-3-thiones and reacting with α-chloroacetonitrile and α-haloketones. The experiments utilized various reactants, including different substituted phenacyl bromides and chloroacetones, to produce the desired heterocyclic compounds. The synthesized compounds were characterized by analytical and spectral data, including infrared (IR) spectra, proton nuclear magnetic resonance (1H NMR) spectra, mass spectra, and microanalysis, which confirmed their structures and provided information on their elemental composition and physical properties such as melting points.

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