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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
Pricing and availability is not currently available.

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[1]. Kinetics of the reversible hydration of 1,3-dichloroacetone have been studied spectrophotometrically in solutions of water in dioxan and in acetonitrile[2].

1,3-dichloroacetone is a dihaloketone derivative used as a reagent in the synthesis of complex multicyclic peptides.[3] [4]

Application

1,3-Dichloroacetone was used as acceptor substrate in the cross-aldol reaction with donor substrates such as acetone, cyclopentanone and cyclohexanone[5].

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

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Certificates of Analysis (COA)

Lot/Batch Number
MKCV8653
MKCQ1095
MKCN0153
MKCJ8358
MKCH1089

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1, 3-Dichloroacetone
Vittorio and Pace
Synlett, 2010, 2825-2826 (2010)
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
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)
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
Xiaoxiao Zhang et al.
Chemosphere, 242, 125227-125227 (2019-11-11)
It is crucial to explore the source, formation process and interdependence of disinfection byproducts (DBPs) to reduce their risk on public health. In this investigation, a source water was chlorinated to evaluate the initial formation rates and the maximum yields
View All Related Papers

Questions

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  1. How is shipping temperature determined? And how is it related to the product storage temperature?

    1 answer

    1. Products may be shipped at a different temperature than the recommended long-term storage temperature. If the product quality is sensitive to short-term exposure to conditions other than the recommended long-term storage, it will be shipped on wet or dry-ice. If the product quality is NOT affected by short-term exposure to conditions other than the recommended long-term storage, it will be shipped at ambient temperature. As shipping routes are configured for minimum transit times, shipping at ambient temperature helps control shipping costs for our customers. For more information, please refer to the Storage and Transport Conditions document: https://www.sigmaaldrich.com/deepweb/assets/sigmaaldrich/marketing/global/documents/316/622/storage-transport-conditions-mk.pdf

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  2. How can I determine the shelf life / expiration / retest date of this product?

    1 answer

    1. If this product has an expiration or retest date, it will be shown on the Certificate of Analysis (COA, CofA). If there is no retest or expiration date listed on the product's COA, we do not have suitable stability data to determine a shelf life. For these products, the only date on the COA will be the release date; a retest, expiration, or use-by-date will not be displayed.
      For all products, we recommend handling per defined conditions as printed in our product literature and website product descriptions. We recommend that products should be routinely inspected by customers to ensure they perform as expected.
      For products without retest or expiration dates, our standard warranty of 1 year from the date of shipment is applicable.
      For more information, please refer to the Product Dating Information document: https://www.sigmaaldrich.com/deepweb/assets/sigmaaldrich/marketing/global/documents/449/386/product-dating-information-mk.pdf

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