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| CAS No.: | 116-54-1 |
|---|---|
| Name: | Dichloroacetic acid methyl ester |
| Article Data: | 36 |
| Molecular Structure: | |
|
|
|
| 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 |
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| 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 | Yield |
|---|---|
| With calcinated sodium carbonate for 2h; Heating; | A n/a B 85.4% |
- 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
| Conditions | Yield |
|---|---|
| With iodine; iron pentacarbonyl In benzene for 2h; Condensation; Heating; | A 6% B 10% C 80% |
| Conditions | Yield |
|---|---|
| at 50 - 80℃; for 4.5h; Title compound not separated from byproducts; | A n/a B n/a C 28% |
| Conditions | Yield |
|---|---|
| With copper acetylacetonate; methyl phosphite at 150℃; | 21% |
| 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 | Yield |
|---|---|
| With ammonium iodate; potassium chloride In water under 2585.81 Torr; for 24h; Pressure; Photolysis; Sealed tube; | A 17% B 16% |
| 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
- 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
- Total:25 Page 1 of 1 1
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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%.
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. |