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168548

Sigma-Aldrich

1,3-Dichloroacetone

≥95%

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About This Item

Linear Formula:
ClCH2COCH2Cl
CAS Number:
534-07-6
Molecular Weight:
126.97
EC Number:
208-585-6
MDL number:
MFCD00000937
UNSPSC Code:
12352100
PubChem Substance ID:
24850245
NACRES:
NA.22

vapor density

4.38 (vs air)

Quality Level

100

vapor pressure

<0.1 mmHg ( 20 °C)

Assay

≥95%

form

solid

bp

173 °C (lit.)

mp

39-41 °C (lit.)

solubility

alcohol: very soluble
diethyl ether: very soluble
water: soluble

density

1.383 g/mL at 25 °C (lit.)

functional group

chloro
ketone

storage temp.

2-8°C

SMILES string

ClCC(=O)CCl

InChI

1S/C3H4Cl2O/c4-1-3(6)2-5/h1-2H2

InChI key

SUNMBRGCANLOEG-UHFFFAOYSA-N

General description

1,3-Dichloroacetone has been identified as a metabolite of 1,3-dichloropropanol by TLC. Kinetics of the reversible hydration of 1,3-dichloroacetone have been studied spectrophotometrically in solutions of water in dioxan and in acetonitrile.

1,3-dichloroacetone is a dihaloketone derivative used as a reagent in the synthesis of complex multicyclic peptides.

Application

1,3-Dichloroacetone was used as acceptor substrate in the cross-aldol reaction with donor substrates such as acetone, cyclopentanone and cyclohexanone.

Signal Word

Danger

Hazard Classifications

Acute Tox. 1 Inhalation - Acute Tox. 2 Dermal - Acute Tox. 2 Oral - Muta. 2 - Skin Corr. 1B

Storage Class Code

6.1A - Combustible acute toxic Cat. 1 and 2 / very toxic hazardous materials

WGK

WGK 3

Flash Point(F)

Not applicable

Flash Point(C)

Not applicable

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.

JAN Code

168548-50G:
168548-BULK:
168548-VAR:
168548-10G:

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Certificates of Analysis (COA)

Lot/Batch Number
MKCQ1095
MKCN0153
MKCJ8358
MKCH1089
MKBV1253V

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Kinetics of the reversible hydration of 1, 3-dichloroacetone in dioxan and acetonitrile solution.
Bell RP, et al.
Proc. Royal Soc. Lond. B., 303(1472), 1-16 (1968)
Han Siean Lee et al.
Biomedicines, 8(10) (2020-10-18)
Relaxin-3 is a highly conserved two-chain neuropeptide that acts through its endogenous receptor the Relaxin Family Peptide-3 (RXFP3) receptor. The ligand/receptor system is known to modulate several physiological processes, with changes in food intake and anxiety-levels the most well studied
Ling Lu et al.
The Journal of organic chemistry, 64(3), 843-853 (2001-10-25)
Cross-aldol reactions of carbonyl compounds were achieved by the catalysis of SmI(2) or SmI(3), together with molecular sieves, at ambient temperature. 1,3-Dichloroacetone and 1-chloroacetone can be used as acceptor substrates in the cross-aldol reactions with donor substrates such as acetone
M Wojewodzka et al.
Chemico-biological interactions, 74(3), 221-231 (1990-01-01)
A number of polyamine (PA) derivatives of thiosemicarbazone of 1,3-dichloroacetone (TDA) have been prepared and their effect on growth in vivo of tumorigenic but not metastatic cell strain (LY-R) of mouse lymphoma L5178Y has been investigated. Polyamine derivatives of TDA
F B Daniel et al.
Drug and chemical toxicology, 16(4), 341-350 (1993-01-01)
1,3-Dichloropropanone (1,3-DCP) has been identified as a by-product of the chlorination of water and thus a potential contaminant in drinking water. Since little was known of its oral toxicity, subchronic exposure studies were conducted with male and female Sprague-Dawley rats
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