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167479

Sigma-Aldrich

Chloroacetone

95%

Synonym(s):

1-Chloropropan-2-one, Chloro-2-propanone

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About This Item

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

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

Storage Class Code

3 - Flammable liquids

WGK

WGK 3

Flash Point(F)

95.0 °F - closed cup

Flash Point(C)

35 °C - closed cup

Personal Protective Equipment

dust mask type N95 (US), Eyeshields, Gloves

Regulatory Listings

Regulatory Listings are mainly provided for chemical products. Only limited information can be provided here for non-chemical products. No entry means none of the components are listed. It is the user’s obligation to ensure the safe and legal use of the product.

FSL

Group 4: Flammable liquids
Type 2 petroleums
Hazardous rank III
Water insoluble liquid

ISHL Indicated Name

Substances Subject to be Indicated Names

ISHL Notified Names

Substances Subject to be Notified Names

JAN Code

167479-VAR:
167479-500G:4548173929125
167479-5G:4548173929132
167479-100G:4548173929118
167479-BULK:

Certificates of Analysis (COA)

Search for Certificates of Analysis (COA) by entering the products Lot/Batch Number. Lot and Batch Numbers can be found on a product’s label following the words ‘Lot’ or ‘Batch’.

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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)
Bridget W Alligood et al.
The Journal of chemical physics, 135(3), 034302-034302 (2011-07-27)
We use a combination of crossed laser-molecular beam scattering experiments and velocity map imaging experiments to investigate the three primary photodissociation channels of chloroacetone at 193 nm: C-Cl bond photofission yielding CH(3)C(O)CH(2) radicals, C-C bond photofission yielding CH(3)CO and CH(2)Cl
Lin Shen et al.
The Journal of chemical physics, 135(19), 194305-194305 (2011-11-25)
The stationary and intersection structures on the S(0) and S(1) potential energy surfaces of CH(3)COCH(2)Cl have been determined by the CAS(10,8)/cc-pVDZ optimizations and their relative energies are refined by the CASPT2//CAS(10,8)/cc-pVDZ single-point calculations. Non-adiabatic molecular dynamics simulations were performed on
Highly enantioselective proline-catalysed direct aldol reaction of chloroacetone and aromatic aldehydes.
Ángel Martínez-Castañeda et al.
Chemistry (Weinheim an der Bergstrasse, Germany), 18(17), 5188-5190 (2012-03-22)
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