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Merck
CN

22820

Chloroacetone

technical, ≥90% (GC)

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
EC Number:
201-161-1
UNSPSC Code:
12352100
MDL number:
MFCD00000936
Beilstein/REAXYS Number:
605369

Key Documents

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InChI

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

InChI key

BULLHNJGPPOUOX-UHFFFAOYSA-N

SMILES string

CC(=O)CCl

grade

technical

assay

≥90% (GC)

contains

~0.5% CaCO3 as stabilizer

impurities

1,1-dichloroacetone, trace, acetone, trace

bp

120 °C (lit.)

density

1.162 g/mL at 25 °C (lit.)

storage temp.

2-8°C

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signalword

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

3 - Flammable liquids

wgk

WGK 3

flash_point_f

95.0 °F - closed cup

flash_point_c

35 °C - closed cup

ppe

Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter

Regulatory Information

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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
Dose-response relationships for mutations induced in E. coli by some model compounds. With an addendum: Reaction kinetics in water of chloroethylene oxide, chloroacetaldehyde, and chloroacetone.
S Hussain et al.
Hereditas, 101(1), 57-68 (1984-01-01)
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)
[Reaction of 1-acyl-4-(p-tolyl)-thiosemicarbazide with alpha-halogenketones. III. (1,2) chyclization with omega-bromacetophenone].
S Biliński et al.
Annales Universitatis Mariae Curie-Sklodowska. Sectio D: Medicina, 43, 59-66 (1988-01-01)
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