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| CAS No.: | 107-91-5 |
|---|---|
| Name: | 2-Cyanoacetamide |
| Molecular Structure: | |
|
|
|
| Formula: | C3H4N2O |
| Molecular Weight: | 84.0776 |
| Synonyms: | Acetamide,cyano- (7CI);Malonamide nitrile;Propionamide, 3-nitrilo-;Malonic acid, monoamide mononitrile;Kyanacetamid;cyanoiminoaceticacid;Cyanacetamide;amidkyselinykyanoctove;3-Nitrilo-propionamide;2-cyano-acetamid; |
| EINECS: | 203-531-8 |
| Density: | 1.163 g/cm3 |
| Melting Point: | 119-121 °C(lit.) |
| Boiling Point: | 351.2 °C at 760 mmHg |
| Flash Point: | 215 °C |
| Solubility: | soluble in water |
| Appearance: | white to light cream crystalline powder |
| Hazard Symbols: |
 Xn
|
| Risk Codes: | 22-36/37/38-20/21/22 |
| Safety: | 22-26-28A |
| Transport Information: | UN 3439 6.1/PG 3 |
| PSA: | 66.88000 |
| LogP: | 0.08568 |
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| Conditions | Yield |
|---|---|
| With ammonia | 100% |
| With ammonia In tetrahydrofuran; water at 20℃; for 2h; | 93% |
| With ammonium hydroxide In tetrahydrofuran at 20℃; for 24h; | 91% |
| Conditions | Yield |
|---|---|
| With ammonia at -25 - -5℃; for 1h; Temperature; | 98.4% |
| Stage #1: methyl 2-cyanoacetate With ammonia In methanol at 20℃; Stage #2: With pyrographite In methanol at 50℃; for 2h; |
| Conditions | Yield |
|---|---|
| With water at 110℃; for 6h; | 95% |
| With nitrile hydratase from Rhodococcus rhodochrous J1 Y68T/W72Y mutant In aq. phosphate buffer at 35℃; for 4h; pH=7.4; Enzymatic reaction; regioselective reaction; |
| Conditions | Yield |
|---|---|
| With sodium methylate In methanol | 91% |
- 77287-34-4, 77287-35-5, 60100-09-6
formamide
- 105-34-0
methyl 2-cyanoacetate
- 107-91-5
cyanoacetic acid amide
| Conditions | Yield |
|---|---|
| With potassium tert-butylate for 0.0333333h; microwave irradiation; | 72% |
- 18852-51-2
sodium cyanoacetic acid ethyl ester
- 107-91-5
cyanoacetic acid amide
| Conditions | Yield |
|---|---|
| With tetrachloromethane; ethanol at 100℃; |
- 372-09-8
cyanoacetic acid
- 108-95-2
phenol
A
- 6131-48-2
phenyl 2-cyanoacetate
B
- 107-91-5
cyanoacetic acid amide
| Conditions | Yield |
|---|---|
| at 160℃; |
- 105-56-6
ethyl 2-cyanoacetate
- 96-22-0
pentan-3-one
A
- 80721-13-7
4,4-diethyl-2,6-dioxo-piperidine-3,5-dicarbonitrile
B
- 107-91-5
cyanoacetic acid amide
| Conditions | Yield |
|---|---|
| With ammonia |
- 105-56-6
ethyl 2-cyanoacetate
- 502-42-1
cycloheptanone
A
- 96732-08-0
2,4-dioxo-3-aza-spiro[5.6]dodecane-1,5-dicarbonitrile
B
- 107-91-5
cyanoacetic acid amide
| Conditions | Yield |
|---|---|
| With ammonia |
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Consensus Reports
Cyanide and its compounds are on the Community Right-To-Know List. Reported in EPA TSCA Inventory.
Specification
1.Introduction of 2-Cyanoacetamide
2-Cyanoacetamide , with its CAS number of 107-91-5, is a kind of White or light yellow crystal. It has synonyms of Acetamide,cyano- (7CI);Malonamide nitrile;Propionamide, 3-nitrilo-;Malonic acid, monoamide mononitrile;Kyanacetamid;cyanoiminoaceticacid;Cyanacetamide;amidkyselinykyanoctove;3-Nitrilo-propionamide and 2-cyano-acetamid. 2-Cyanoacetamide should be stored in shady and cool warehouse and commonly used as the intermediates for medicine, dyes and electroplating solution.
2.Properties of 2-Cyanoacetamide
(1) Molecular Weight: 84.08 (2) H bond acceptors: 3 (3) H bond donors: 2
(4) Freely Rotating Bonds: 1 (5) Polar Surface Area: 44.1 Å2 (6) Index of Refraction: 1.45
(7) Molar Refractivity: 19.42 cm3 (8) Molar Volume: 72.2 cm3 (9) Surface Tension: 51.9 dyne/cm
(10) Density: 1.163 g/cm3 (11) Flash Point: 215 °C (12) Enthalpy of Vaporization: 59.59 kJ/mol
(13) Boiling Point: 351.2 °C at 760 mmHg (14) Vapour Pressure: 4.17E-05 mmHg at 25°C
(15) EINECS: 203-531-8 (16) Melting Point: 119-121 °C(lit.)
3.Structure descriptors of 2-Cyanoacetamide
IUPAC Name: 2-cyanoacetamide
InChI: InChI=1S/C3H4N2O/c4-2-1-3(5)6/h1H2,(H2,5,6)
InChIKey: DGJMPUGMZIKDRO-UHFFFAOYSA-N
Canonical SMILES : C(C#N)C(=O)N
4.Safety information of 2-Cyanoacetamide
Hazard Codes: 
Xn
Risk Statements: 22-36/37/38-20/21/22
R22:Harmful if swallowed.
R36/37/38:Irritating to eyes, respiratory system and skin.
R20/21/22:Harmful by inhalation, in contact with skin and if swallowed.
Safety Statements: 22-26-28A
S22:Do not breathe dust.
S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.
S28:After contact with skin, wash immediately with plenty of soap-suds.
RIDADR: UN 3439 6.1/PG 3
WGK Germany: 2
PackingGroup: III
5.Uses of 2-Cyanoacetamide
The 2-Cyanoacetamide can used for process for producing 2,6-dihydroxy-3,4-dimethlpridine. The process includes reacting 2-cyanoacetamide with sodium methoxide followed by condensation with ethyl 2-methylacetoacetate in methanol to give the sodium salt of 2,6-dihydroxy-4,5-dimethyl-3-pyridinecarbonitrile. The sodium salt of 2,6-dihydroxy-4,5-dimethyl-3-pyridinecarbonitrile is hydrolyzed with hydrobromic acid and decarboxylated to the hydrobromide salt of 2,6-dihydroxy-3,4-dimethylpyridine. The desired 2,6-dihydroxy-3,4-dimethylpyridine is produced from the hydrobromide salt by neutralizing the same with sodium hydroxide.
6.Toxity data of 2-Cyanoacetamide
| 1. | orl-mus LD50:1680 mg/kg | KHZDAN Khigiena i Zdraveopazvane. 9 (1966),50. | ||
| 2. | ipr-mus LD50:200 mg/kg | NTIS** National Technical Information Service. (Springfield, VA 22161) (Formerly U.S. Clearinghouse for Scientific and Technical Information) AD691-689 . | ||
| 3. | scu-gpg LD50:1155 mg/kg | MELAAD Medicina del Lavoro. Industrial Medicine. 47 (1956),192. |