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Merck
CN

36545

Dichloroacetic acid

PESTANAL®, analytical standard

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About This Item

Linear Formula:
Cl2CHCOOH
CAS Number:
79-43-6
Molecular Weight:
128.94
UNSPSC Code:
41116107
NACRES:
NA.24
PubChem Substance ID:
329755388
EC Number:
201-207-0
Beilstein/REAXYS Number:
1098596
MDL number:
MFCD00004223

Key Documents

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Product Name

Dichloroacetic acid, PESTANAL®, analytical standard

InChI key

JXTHNDFMNIQAHM-UHFFFAOYSA-N

InChI

1S/C2H2Cl2O2/c3-1(4)2(5)6/h1H,(H,5,6)

SMILES string

OC(=O)C(Cl)Cl

grade

analytical standard

vapor density

4.5 (vs air)

vapor pressure

0.19 mmHg ( 20 °C)

product line

PESTANAL®

shelf life

limited shelf life, expiry date on the label

technique(s)

HPLC: suitable
gas chromatography (GC): suitable

refractive index

n20/D 1.466 (lit.)

bp

194 °C (lit.)

mp

9-11 °C (lit.)

density

1.563 g/mL at 25 °C (lit.)

application(s)

agriculture
environmental

format

neat

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Application

Refer to the product′s Certificate of Analysis for more information on a suitable instrument technique. Contact Technical Service for further support.

Other Notes

Find a digital Reference Material for this product available on our online platform ChemisTwin® for NMR. You can use this digital equivalent on ChemisTwin® for your sample identity confirmation and compound quantification (with digital external standard). An NMR spectrum of this substance can be viewed and an online comparison against your sample can be performed with a few mouseclicks. Learn more here and start your free trial.

Legal Information

PESTANAL is a registered trademark of Merck KGaA, Darmstadt, Germany

signalword

Danger

Hazard Classifications

Acute Tox. 3 Dermal - Aquatic Acute 1 - Carc. 2 - Eye Dam. 1 - Lact. - Met. Corr. 1 - Repr. 1B - Skin Corr. 1A - STOT RE 2 Oral

target_organs

Brain,Liver,Testes

supp_hazards

EUH071

Storage Class

6.1C - Combustible acute toxic Cat.3 / toxic compounds or compounds which causing chronic effects

wgk

WGK 3

flash_point_f

235.4 °F - closed cup

flash_point_c

113 °C - closed cup

ppe

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

Regulatory Information

危险化学品
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Certificates of Analysis (COA)

Lot/Batch Number
BCCJ1090
BCBW5201

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Mehdi D Esrafili
Journal of molecular modeling, 18(12), 5005-5016 (2012-06-28)
A theoretical study was performed to examine hydrogen and halogen bonds properties in gas phase and crystalline dichloroacetic acid (DCAA). The specific pattern of O-H∙∙∙O, C-H∙∙∙O, HCl, Cl∙∙∙O and Cl∙∙∙Cl interactions in DCAA dimers is described within the quantum theory
Yi-Hsueh Chuang et al.
Water research, 47(3), 1308-1316 (2013-01-05)
The direct incorporation of chloramines and dissolved organic nitrogen (DON) may provide the nitrogen for nitrogenous disinfection byproducts (N-DBPs). This study explores the contributions of natural DON and chloramine incorporation to the formation of N-DBPs during chloramination. This study also
Yong Won Choi et al.
Cancer letters, 346(2), 300-308 (2014-02-01)
To investigate sensitization of metformin-cytotoxicity, cancer cells were treated with dichloroacetate (DCA), an inhibitor of pyruvate dehydrogenase kinase (PDK). Metformin-cytotoxicity was mainly dependent on glucose availability and reducing power generated by pentose phosphate pathway, whereas DCA cotreatment enhanced metformin-cytotoxicity via
Haihua Xiao et al.
Chemical communications (Cambridge, England), 48(87), 10730-10732 (2012-09-27)
A multifunctional hybrid platinum(IV) prodrug, which consists of both the mitochondria-targeting drug DCA and the DNA-crosslinking drug cisplatin, was synthesized and tethered to a carrier polymer to further self-assemble into micelles for intracellular delivery.
Toshimitsu Ohashi et al.
International journal of cancer, 133(5), 1107-1118 (2013-02-20)
The activation of oncogenic signaling pathways induces the reprogramming of glucose metabolism in tumor cells and increases lactic acid secretion into the tumor microenvironment. This is a well-known characteristic of tumor cells, termed the Warburg effect, and is a candidate
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