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167479

Sigma-Aldrich

Chloroacetone

95%

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Synonym(s):
1-Chloropropan-2-one, Chloro-2-propanone
Linear Formula:
ClCH2COCH3
CAS Number:
78-95-5
Molecular Weight:
92.52
Beilstein:
605369
EC Number:
201-161-1
MDL number:
MFCD00000936
UNSPSC Code:
12352100
PubChem Substance ID:
24850211
NACRES:
NA.22

Quality Level

100

Assay

95%

contains

~0.1% Drapex 39 as stabilizer

impurities

~5% 1,1-dichloroacetone and/or mesityl oxide

refractive index

n20/D 1.432 (lit.)

bp

120 °C (lit.)

mp

−44.5 °C

solubility

alcohol: miscible
chloroform: miscible
diethyl ether: miscible

density

1.162 g/mL at 25 °C (lit.)

storage temp.

2-8°C

SMILES string

CC(=O)CCl

InChI

1S/C3H5ClO/c1-3(5)2-4/h2H2,1H3

InChI key

BULLHNJGPPOUOX-UHFFFAOYSA-N

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General description

Direct aldol reaction of chloroacetone with of 4-nitrobenzaldehyde catalyzed by L-proline amides has been investigated.

Application

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.

Signal Word

Danger

Hazard Classifications

Acute Tox. 2 Dermal - Acute Tox. 2 Inhalation - Acute Tox. 3 Oral - Aquatic Acute 1 - Aquatic Chronic 1 - Eye Dam. 1 - Flam. Liq. 3 - Skin Corr. 1B - STOT SE 3

Target Organs

Respiratory system

WGK

WGK 3

Flash Point(F)

95.0 °F

Flash Point(C)

35 °C

Personal Protective Equipment

dust mask type N95 (US), Eyeshields, Gloves

Regulatory Information

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Angela F Danil de Namor et al.
Physical chemistry chemical physics : PCCP, 12(3), 753-760 (2010-01-13)
Following the synthesis and characterization of meso-tetramethyl tetrakis (4-phenoxy acetone) calix[4]pyrrole, 1, the solution properties of this receptor in various solvents were investigated. Particular emphasis is placed on the selection of the solvent in assessing thermodynamic selectivity in ion complexation
L-Proline amide-catalyzed direct asymmetric aldol reaction of aldehydes with chloroacetone.
He L, et al.
Tetrahedron, 62(2), 346-351 (2006)
M R Hollaway et al.
The Biochemical journal, 191(3), 811-826 (1980-12-01)
1. Chloroacetone (I) was shown to be an active-site-directed inhibitor of the aliphatic amidase (EC 3.5.1.4) from Pseudomonas aeruginosa strain PAC142.2. This inhibitor reacted with the enzyme in two stages: the first involving the reversible formation of an enzymically inactive
Luis F Garcia-Alles et al.
Biochemistry, 43(41), 13037-13045 (2004-10-13)
Dihydroxyacetone (Dha) kinases are a sequence-conserved family of enzymes, which utilize two different phosphoryldonors, ATP in animals, plants, and some bacteria, and a multiphosphoprotein of the phosphoenolpyruvate carbohydrate phosphotransferase system (PTS) in most bacteria. Here, we compare the PTS-dependent kinase
H Lauble et al.
Acta crystallographica. Section D, Biological crystallography, 57(Pt 2), 194-200 (2001-02-15)
The crystal structures of hydroxynitrile lyase from Manihot esculenta (MeHNL) complexed with the native substrate acetone and substrate analogue chloroacetone have been determined and refined at 2.2 A resolution. The substrates are positioned in the active site by hydrogen-bond interactions
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