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| CAS No.: | 105-34-0 |
|---|---|
| Name: | Methyl cyanoacetate |
| Article Data: | 59 |
| Molecular Structure: | |
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| Formula: | C4H5NO2 |
| Molecular Weight: | 99.0892 |
| Synonyms: | Acetic acid, cyano-, methyl ester;Cyanoacetic acid methyl ester;Methylcyenoecetatc;Methyl Cyanoacetate (MCA);Cyanoacetic acid, methyl ester;Methyl cyanoethanoate;Methyl 2-cyanoacetate;Usaf kf-22;Methylester kyseliny kyanoctove [Czech]; |
| EINECS: | 203-288-8 |
| Density: | 1.123 g/cm3 |
| Melting Point: | -13 °C |
| Boiling Point: | 140.3 °C at 760 mmHg |
| Flash Point: | 42.7 °C |
| Solubility: | 54 g/L (20 ºC) |
| Appearance: | clear colorless to very slighlty yellow liquid |
| Hazard Symbols: | Xi |
| Safety: | 24/25 |
| Transport Information: | UN 3276 |
| PSA: | 50.09000 |
| LogP: | 0.07308 |
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| Conditions | Yield |
|---|---|
| With N,N-bis[2-oxo-3-oxazolidinyl]phosphorodiamidic chloride; triethylamine In dichloromethane for 1h; Ambient temperature; | 97% |
| With N-Bromosuccinimide at 70℃; for 20h; | 97% |
| With 1,3-dibromo-5,5-dimethylimidazolidine-2,4-dione at 70℃; for 20h; | 97% |
| Conditions | Yield |
|---|---|
| With N-hydroxyphthalimide; oxygen; cobalt(II) acetate In acetic acid at 130 - 190℃; under 6750.68 Torr; for 3 - 7h; |
| Conditions | Yield |
|---|---|
| With triethylamine; trichlorophosphate In dichloromethane at 0℃; for 1h; |
| Conditions | Yield |
|---|---|
| scandium tris(trifluoromethanesulfonate) at 64℃; for 8h; | 89% |
| With titanium(IV) isopropylate for 2h; Inert atmosphere; Reflux; | 80% |
| With potassium fluoride | |
| acrylonitrile; triphenylphosphine at 25℃; for 1h; | 100 % Chromat. |
| With HZnPS-1, porous sulfonated zinc phosphonate material at 24.84℃; for 24h; | 520 mg |
| Conditions | Yield |
|---|---|
| at 70℃; for 2.5h; Temperature; | 96.2% |
| Conditions | Yield |
|---|---|
| With sodium hydroxide; tetrabutylammomium bromide In tert-butyl methyl ether; water |
| Conditions | Yield |
|---|---|
| With Amberlyst 15 at 60℃; for 18h; | 85% |
- 35234-87-8
dimethyl 2,3-dicyanofumarate
- 109-77-3
malononitrile
A
- 101342-43-2
methyl tricyanoethylenecarboxylate
B
- 105-34-0
methyl 2-cyanoacetate
| Conditions | Yield |
|---|---|
| In acetic acid at 100℃; for 0.5h; | A 30% B n/a |
| Conditions | Yield |
|---|---|
| With PEG400 at 120℃; for 5h; | 84% |
| With water; acetic acid at 80 - 85℃; |
- 51513-29-2
methyl malonamate
- 105-34-0
methyl 2-cyanoacetate
| Conditions | Yield |
|---|---|
| With lead acetate In dichloromethane for 12h; Reflux; | 86% |
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Consensus Reports
Reported in EPA TSCA Inventory. Cyanide and its compounds are on the Community Right-To-Know List.
Specification
The CAS registry number of Methyl cyanoacetate is 105-34-0. Its EINECS registry number is 203-288-8. The IUPAC name is methyl 2-cyanoacetate. In addition, the molecular formula is C4H5NO2. What's more, it is a kind of clear colorless to very slighlty yellow liquid, which can be used as intermediates for medicine, pigment and pesticide. Besides, it is also used in the preparation of adhesive, methyl cyanopropenoate and vitamin 6.
Physical properties about this chemical are: (1)ACD/BCF (pH 5.5): 1; (2)ACD/BCF (pH 7.4): 1; (3)ACD/KOC (pH 5.5): 1; (4)ACD/KOC (pH 7.4): 1; (5)#H bond acceptors: 3; (6)#Freely Rotating Bonds: 2; (7)Polar Surface Area: 50.09 Å2; (8)Index of Refraction: 1.402; (9)Molar Refractivity: 22.26 cm3; (10)Molar Volume: 91.4 cm3; (11)Polarizability: 8.82 ×10-24cm3; (12)Surface Tension: 36.2 dyne/cm; (13)Density: 1.083 g/cm3; (14)Flash Point: 86.5 °C; (15)Enthalpy of Vaporization: 44.42 kJ/mol; (16)Boiling Point: 208 °C at 760 mmHg; (17)Vapour Pressure: 0.219 mmHg at 25°C.
Preparation of Methyl cyanoacetate: it can be prepared by cyanoethylolmethoxycarbonyl and sodium cyanide. Add sodium cyanide, methanol and solvent PTC into the reactor at first. Then heat it to 55 °C with stirring. Next, add cyanoethylolmethoxycarbonyl into yhe mixture in 15 minutes with stirring. The reaction should react for 3 hours. At last, through a series of filtration, distillation and vacuum distillation you can get the desired product.
Uses of Methyl cyanoacetate: it can react with benzaldehyde to get 2-cyano-3t-phenyl-acrylic acid methyl ester. This reaction will need catalyst natural phosphate and solvent methanol. The reaction time is 15 minutes at reaction temperature of 20 °C. The yield is about 85%.
When you are using this chemical, please be cautious about it as the following:
During using it, you should avoid contact with skin and eyes.
You can still convert the following datas into molecular structure:
(1)SMILES: N#CCC(=O)OC
(2)InChI: InChI=1/C4H5NO2/c1-7-4(6)2-3-5/h2H2,1H3
(3)InChIKey: ANGDWNBGPBMQHW-UHFFFAOYAG
The toxicity data is as follows:
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| guinea pig | LDLo | skin | 400mg/kg (400mg/kg) | "Prehled Prumyslove Toxikologie; Organicke Latky," Marhold, J., Prague, Czechoslovakia, Avicenum, 1986Vol. -, Pg. 920, 1986. | |
| mouse | LD50 | intraperitoneal | 200mg/kg (200mg/kg) | National Technical Information Service. Vol. AD277-689, |