CAS No.116-54-1,Dichloroacetic acid methyl ester Suppliers,MSDS download

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Basic Information

Molecular Structure:
CAS No.:	116-54-1
Name:	Dichloroacetic acid methyl ester
Article Data:	36

Formula:	C₃H₄Cl₂O₂
Molecular Weight:	142.97
Synonyms:	Aceticacid, dichloro-, methyl ester (6CI,7CI,8CI,9CI);1,1-Dichloro-2-methoxy-2-oxoethane;Methyl2,2-dichloroacetate;Methyl dichloroacetate;UN2299;NSC 2882;
EINECS:	204-146-8
Density:	1.365 g/cm³
Melting Point:	-52 °C
Boiling Point:	142.8 °C at 760 mmHg
Flash Point:	142.8 °C at 760 mmHg
Solubility:	Slightly soluble in water
Appearance:	Clear colorless liquid
Hazard Symbols:	Xn,Xi,F
Risk Codes:	20-36/37/38-40
Safety:	26-36-37/39-16
Transport Information:	UN 2299 6.1/PG 3
PSA:	26.30000
LogP:	0.96310

Synthetic route

: 79-36-7
dichloroacethyl chloride

: 116-54-1
dichloroacetic acid methyl ester

Conditions

Conditions	Yield
In hydrogenchloride	94.3%

: 67-56-1
methanol

: 1768-31-6
pentachloroacetone

A: 67-66-3
chloroform

B: 116-54-1
dichloroacetic acid methyl ester

Conditions

Conditions	Yield
With calcinated sodium carbonate for 2h; Heating;	A n/a B 85.4%

...Expand

: 591-78-6
n-hexan-2-one

: 598-99-2
Methyl trichloroacetate

A: 116-54-1
dichloroacetic acid methyl ester

B: 3875-95-4
dimethyl tetrachlorosuccinate

C: methyl 3-methyl-2-chlorohept-2-enoate

Conditions

Conditions	Yield
With iodine; iron pentacarbonyl In benzene for 2h; Condensation; Heating;	A 6% B 10% C 80%

...Expand

: carbonic acid dichloromethyl ester 1-ethoxy-ethyl ester

: 122-52-1
triethyl phosphite

A: diethyl 1-ethoxyethylphosphonate

B: 78-40-0
triethyl phosphate

C: 116-54-1
dichloroacetic acid methyl ester

Conditions

Conditions	Yield
at 50 - 80℃; for 4.5h; Title compound not separated from byproducts;	A n/a B n/a C 28%

...Expand

: 598-99-2
Methyl trichloroacetate

: 116-54-1
dichloroacetic acid methyl ester

Conditions

Conditions	Yield
With copper acetylacetonate; methyl phosphite at 150℃;	21%

: 598-99-2
Methyl trichloroacetate

: 868-85-9
Dimethyl phosphite

: 116-54-1
dichloroacetic acid methyl ester

Conditions

Conditions	Yield
With copper acetylacetonate at 100 - 150℃;	21%

: 79-43-6
dichloro-acetic acid

: 34557-54-5
methane

: 76-05-1
trifluoroacetic acid

A: 116-54-1
dichloroacetic acid methyl ester

B: 431-47-0
trifluoroacetic acid-methyl ester

Conditions

Conditions	Yield
With ammonium iodate; potassium chloride In water under 2585.81 Torr; for 24h; Pressure; Photolysis; Sealed tube;	A 17% B 16%

...Expand

: 67-56-1
methanol

: 79-43-6
dichloro-acetic acid

: 116-54-1
dichloroacetic acid methyl ester

Conditions

Conditions	Yield
With sulfuric acid
With hydrogenchloride

: 67-56-1
methanol

: 302-17-0
chloral hydrate

: 151-50-8
potassium cyanide

: 116-54-1
dichloroacetic acid methyl ester

...Expand

: 67-56-1
methanol

: 24298-56-4
2,2-diacetoxy-1,1,1-trichloro-ethane

: 151-50-8
potassium cyanide

: 116-54-1
dichloroacetic acid methyl ester

...Expand

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Consensus Reports

Reported in EPA TSCA Inventory.

Standards and Recommendations

DOT Classification: 6.1; Label: KEEP AWAY FROM FOOD

Specification

The Methyldichloroacetate with CAS registry number of 116-54-1 is also known as Acetic acid,2,2-dichloro-, methyl ester. The IUPAC name is Methyl 2,2-dichloroacetate. It belongs to product categories of Pharmaceutical Intermediates; C2 to C5; Carbonyl Compounds; Esters; Alpha sort; H-MAlphabetic; M; META-METH; Pesticides & Metabolites; 500 Series Drinking Water Methods; EPA; Method 552. Its EINECS registry number is 204-146-8. In addition, the formula is C₃H₄Cl₂O₂ and the molecular weight is 142.97. What's more, this chemical is a clear colorless liquid and should be sealed in ventilated, dry place away from heat, fire and oxidants.

Physical properties about Methyldichloroacetate are: (1)ACD/LogP: 0.99; (2)ACD/LogD (pH 5.5): 0.99; (3)ACD/LogD (pH 7.4): 0.99; (4)ACD/BCF (pH 5.5): 3.33; (5)ACD/BCF (pH 7.4): 3.33; (6)ACD/KOC (pH 5.5): 82.41; (7)ACD/KOC (pH 7.4): 82.41; (8)#H bond acceptors: 2; (9)#Freely Rotating Bonds: 2; (10)Index of Refraction: 1.436; (11)Molar Refractivity: 27.37 cm³; (12)Molar Volume: 104.6 cm³; (13)Surface Tension: 32.7 dyne/cm; (14)Density: 1.365 g/cm³; (15)Flash Point: 80 °C; (16)Enthalpy of Vaporization: 39.28 kJ/mol; (17)Boiling Point: 142.8 °C at 760 mmHg; (18)Vapour Pressure: 5.5 mmHg at 25 °C.

Preparation of Methyldichloroacetate: it is prepared by esterification reaction of dichloroacetic acid and methanol. Firstly, dichloroacetic acid is added to reactor and heated to 120 °C. Then methanol is dropped to participate in the reaction. Secondly, crude product is dissolved in 10% sodium carbonate solution at room temperature and ester layer is washed with water. At last, the crude ester is vacuum distilled to collecting distillate at 65 °C (8.0 kPa) to obtain product. Equation is as follows:

Cl₂CHCOOH + CH₃OH → Cl₂CHCOOCH₃ + H₂O

Uses of Methyldichloroacetate: it is used as intermediate for organic synthesis, pharmaceutical synthesis and even synthesis of dye. For example, it is used to produce 2,4-dichlordecansaeuremethylester by reaction with oct-1-ene. The reaction occurs with reagent iron filings and solvents dimethylformamide, 1,2-dichloro-ethane at the temperature of 100 °C for 24 hours. The yield is about 76%.

Methyldichloroacetate is used to produce 2,4-dichlordecansaeuremethylester by reaction with oct-1-ene.

When you are using this chemical, please be cautious about it. As a chemical, it is irritating to eyes, respiratory system and skin. Though it is harmful by inhalation, there is limited evidence of a carcinogenic effect. During using it, wear suitable protective clothing, gloves and eye/face protection. Keep away from sources of ignition. If contact with eyes accidently, rinse immediately with plenty of water and seek medical advice.

You can still convert the following datas into molecular structure:
1. SMILES: ClC(Cl)C(=O)OC
2. InChI: InChI=1/C3H4Cl2O2/c1-7-3(6)2(4)5/h2H,1H3
3. InChIKey: HKMLRUAPIDAGIE-UHFFFAOYAG
4. Std. InChI: InChI=1S/C3H4Cl2O2/c1-7-3(6)2(4)5/h2H,1H3
5. Std. InChIKey: HKMLRUAPIDAGIE-UHFFFAOYSA-N

The toxicity data is as follows:

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
rat	LCLo	inhalation	2000ppm/30M (2000ppm)	LUNGS, THORAX, OR RESPIRATION: "FIBROSIS, FOCAL (PNEUMOCONIOSIS)" LUNGS, THORAX, OR RESPIRATION: OTHER CHANGES GASTROINTESTINAL: OTHER CHANGES	Toxicology and Applied Pharmacology. Vol. 19, Pg. 1, 1971.