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CAS No.: | 2156-56-1 |
---|---|
Name: | Sodium dichloroacetate |
Article Data: | 2 |
Molecular Structure: | |
Formula: | C2HCl2NaO2 |
Molecular Weight: | 150.925 |
Synonyms: | Aceticacid, dichloro-, sodium salt (8CI,9CI);CPC 211;Ceresine;Dichloroaceticacid sodium salt; |
EINECS: | 218-461-3 |
Melting Point: | 198 °C (dec.)(lit.) |
Boiling Point: | 194 °C at 760 mmHg |
Flash Point: | 75.6 °C |
Solubility: | soluble in cold water |
Appearance: | white powder |
Hazard Symbols: | Xi |
Risk Codes: | 36/37/38 |
Safety: | 26-37/39-36 |
Transport Information: | UN 2811 |
PSA: | 40.13000 |
LogP: | -0.46000 |
Conditions | Yield |
---|---|
With sodium hydroxide In water at 20℃; for 2h; | 96% |
With sodium hydrogencarbonate In N,N-dimethyl-formamide |
sodium dichloroacetate
1,2-dichloro-tetramethyl-distannane
Conditions | Yield |
---|---|
In water to stirred soln. of tin compd. in degassed H2O was slowly added soln. of Na- (or NH4-) CHCl2COO (50-100% excess); formed ppt. was filtered off, washed with water, then with a little MeOH and dried in vac. at room temp.; recrystn. from PE(40/60); elem. anal.; | 99% |
Conditions | Yield |
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Stage #1: cisplatin With nitric acid; silver nitrate In water at 20℃; for 48h; Darkness; Stage #2: sodium dichloroacetate In water | 87% |
(1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride
sodium dichloroacetate
[Pd(O2CHCl2)2(1,1'-bis(diphenylphosphino)ferrocene)]
Conditions | Yield |
---|---|
With AgNO3 In dichloromethane (Ar); mixing palladium complex, sodium and silver salts in CH2Cl2, stirring at room temp. for 16 h in the dark; filtration through celite column, concn., addn. of hexane; elem. anal.; | 84% |
sodium dichloroacetate
A
2-chloro-4-chloromethylsulfonylphenoxyacetic acid
Conditions | Yield |
---|---|
In water at 95℃; for 8h; | A n/a B 82% |
In water at 95℃; for 8h; | A n/a B 82% |
sodium dichloroacetate
Conditions | Yield |
---|---|
In water at 95℃; for 8h; | A n/a B 80.3% |
sodium p-chlorobenzenesulphinate
sodium dichloroacetate
chloromethyl p-chlorophenyl sulfone
Conditions | Yield |
---|---|
In water at 90℃; for 7h; | 74% |
sodium dichloroacetate
A
4-chloromethylsulfonylphenoxyacetic acid
Conditions | Yield |
---|---|
In water at 95℃; for 8h; | A n/a B 73.1% |
sodium dichloroacetate
Conditions | Yield |
---|---|
In water at 95℃; for 8h; | A n/a B 72.8% |
Conditions | Yield |
---|---|
Stage #1: 3-hydroxy-2-phenyl-1H-quinolin-4-one With potassium carbonate In N,N-dimethyl-formamide Reflux; Inert atmosphere; Stage #2: sodium dichloroacetate In N,N-dimethyl-formamide for 1.83333h; Inert atmosphere; | 72% |
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The Sodium dichloroacetate, with the cas register number 2156-56-1, has its IUPAC name of sodium 2,2-dichloroacetate. This is a kind of white powder, and is soluble in cold water.
The characteristics of this chemical are as below: (1)H-Bond Acceptor: 2; (2)Rotatable Bond Count: 1; (3)Exact Mass: 149.925129; (4)MonoIsotopic Mass: 149.925129; (5)Topological Polar Surface Area: 40.1; (6)Heavy Atom Count: 7; (7)Formal Charge: 0; (8)Complexity: 64.7; (9)Covalently-Bonded Unit Count: 2.
Uses of Sodium dichloroacetate: Sodium dichloroacetate could react with ethane-1,2-diamine and 4-bromo-phenol to produce dibromo N,N'-ethylenebis[2-(o-hydroxyphenyl)glycines]. The reaction condition is below: reagent: 6 N NaOH; solution:H2O, methanol; reaction time: 24 hours; reaction temp.: 85 ℃; field: 30%.
You should be cautious while dealing with this chemical. Being a kind of irritant chemical, it is irritating to eyes, respiratory system and skin and may cause inflammation to the skin or other mucous membranes. So while using this, you should take the following instructions. Wear suitable protective clothing, gloves and eye/face protection, and if in case of contacting with eyes, rinse immediately with plenty of water and seek medical advice.
The following datas could be converted into the molecular structure:
(1)Canonical SMILES: C(C(=O)[O-])(Cl)Cl.[Na+]
(2)InChI: InChI=1S/C2H2Cl2O2.Na/c3-1(4)2(5)6;/h1H,(H,5,6);/q;+1/p-1
(3)InChIKey: LUPNKHXLFSSUGS-UHFFFAOYSA-M
Below are the toxicity information which have been tested:
Organism Test Type Route Reported Dose (Normalized Dose) Effect Source mouse LD50 intraperitoneal > 3gm/kg (3000mg/kg) Journal of Agricultural and Food Chemistry. Vol. 10, Pg. 370, 1962. mouse LD50 oral 4845mg/kg (4845mg/kg) Journal of Pharmacology and Experimental Therapeutics. Vol. 222, Pg. 501, 1982.
rat LD50 oral 5281mg/kg (5281mg/kg) Journal of Industrial Hygiene and Toxicology. Vol. 23, Pg. 78, 1941.