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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)

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.

signalword

Danger

Hazard Classifications

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

Storage Class

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

wgk_germany

WGK 3

flash_point_f

Not applicable

flash_point_c

Not applicable

ppe

Eyeshields, Faceshields, Gloves, type P3 (EN 143) respirator cartridges

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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
1, 3-Dichloroacetone: A Robust Reagent for Preparing Bicyclic Peptides
Qingqing L et al.
ACS Omega, 5, 1840-1850 (2020)
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)
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
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