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CAS No.: | 623-49-4 |
---|---|
Name: | Ethyl cyanoformate |
Article Data: | 38 |
Molecular Structure: | |
Formula: | C4H5NO2 |
Molecular Weight: | 99.0892 |
Synonyms: | Formicacid, cyano-, ethyl ester (6CI,7CI,8CI);Cyanocarbonyloxyethane;Cyanoformicacid ethyl ester;Ethoxycarbonyl cyanide;Ethyl carbonocyanidate;Ethylcyanoformate;NSC 65347; |
EINECS: | 210-797-9 |
Density: | 1.084 g/cm3 |
Boiling Point: | 115.5 °C at 760 mmHg |
Flash Point: | 24.444 °C |
Appearance: | Clear colourless liquid |
Hazard Symbols: | T |
Risk Codes: | 10-23/24/25 |
Safety: | 16-24/25 |
Transport Information: | UN 3275 |
PSA: | 50.09000 |
LogP: | 0.07308 |
Conditions | Yield |
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With dinitrogen tetraoxide In tetrahydrofuran for 12h; | A 73% B 92% |
Conditions | Yield |
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With dmap for 24h; Ambient temperature; | 83% |
Conditions | Yield |
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In dichloromethane for 0.133333h; Irradiation; | A 74% B n/a |
Conditions | Yield |
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In neat (no solvent) at 70℃; for 2.5h; | A 57% B n/a |
Conditions | Yield |
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With tetrabutylammomium bromide In dichloromethane; water at 0℃; for 1h; | 52% |
diethyl 1,2,4,5-tetrazine-3,6-dicarboxylate
2,2-dimethylpropylidynephosphine
A
4-tert-Butyl-1-(2,4,5-tri-tert-butyl-[1,3]diphosphol-1-yl)-1H-[1,2,3]azadiphosphole-5-carboxylic acid ethyl ester
B
ethyl cyanoformate
Conditions | Yield |
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In toluene at 110℃; for 24h; sealed tube; | A 48% B n/a C n/a |
ethyl cyanoformate
Conditions | Yield |
---|---|
With acetic anhydride In chloroform for 1h; Reagent/catalyst; Reflux; | 48% |
oct-1-ene
3,4-bis(ethoxycarbonyl)-1,2,5-oxadiazole 2-oxide
A
2,5-Dihexyl-tetrahydro-isoxazolo[2,3-b]isoxazole-3a-carboxylic acid ethyl ester
B
ethyl cyanoformate
Conditions | Yield |
---|---|
In xylene for 24h; Heating; | A 38% B n/a |
3,4-bis(ethoxycarbonyl)-1,2,5-oxadiazole 2-oxide
anethole
A
3-(ethoxycarbonyl)-4-methyl-5-(p-methoxyphenyl)isoxazole
B
ethyl cyanoformate
Conditions | Yield |
---|---|
at 150℃; for 24h; | A 2% B 32% |
ethanol
carbon monoxide
phenylsulfonyloxyacetonitrile
ethyl cyanoformate
Conditions | Yield |
---|---|
With dicobalt octacarbonyl at 80℃; under 30002.4 Torr; for 6h; | 30% |
With dicobalt octacarbonyl at 80℃; under 30002.4 Torr; for 6h; Product distribution; var. temp. pressure and reaction time; |
The IUPAC name of Carbonocyanidic acid,ethyl ester is ethyl cyanoformate . With CAS registry Number 623-49-4, it is also named as NSC 65347 ; Formic acid, cyano-, ethyl ester (8CI) . The product's categories are aliphatics, esters, C2 to C5 and carbonyl compounds. The Carbonocyanidic acid,ethyl ester is clear colourless liquid which is sensitive to moisture. The product must be sealed in the container and keep container tightly closed. Keep container in a well-ventilated place.
The Carbonocyanidic acid,ethyl ester can be used in the preparation of other chemicals. For example: It can react with 4-methyl-5-methylimino-[1,2,4]dithiazolidine-3-thione to get 4-methyl-5-thioxo-4,5-dihydro-[1,2,4]thiadiazole-3-carboxylic acid ethyl ester .
This product is flammable. It is toxic by inhalation, in contact with skin and if swallowed. In addition, it also can cause burns and is irritating to eyes, respiratory system and skin. People should avoid contact with skin and eyes. Keep away from sources of ignition. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. If you want to contact this product, you must wear suitable protective clothing, gloves and eye/face protection. In case of accident or if you feel unwell, seek medical advice immediately (show the label whenever possible.)
The other characteristics of this product can be summarized as: (1)ACD/LogP: 0.27 ; (2)# of Rule of 5 Violations: 0 ; (3)ACD/LogD (pH 5.5): 0.27 ; (4)ACD/LogD (pH 7.4): 0.27 ; (5)ACD/BCF (pH 5.5): 1 ; (6)ACD/BCF (pH 7.4): 1 ; (7)ACD/KOC (pH 5.5): 33.43 ; (8)ACD/KOC (pH 7.4): 33.43 ; (9)#H bond acceptors: 3 ; (10)#H bond donors: 0 ; (11)#Freely Rotating Bonds: 2 ; (12)Index of Refraction: 1.402 ; (13)Molar Refractivity: 22.26 cm3 ; (14)Molar Volume: 91.4 cm3 ; (15)Polarizability: 8.82×10-24 cm3 ; (16)Surface Tension: 36.2 dyne/cm ; (17)Enthalpy of Vaporization: 35.39 kJ/mol ; (18)Vapour Pressure: 19 mmHg at 25°C ; (19)Rotatable Bond Count: 2 ; (20)Exact Mass: 99.032028 ; (21)MonoIsotopic Mass: 99.032028 ; (22)Topological Polar Surface Area: 50.1 ; (23)Heavy Atom Count: 7.
People can use the following data to convert to the molecule structure. SMILES: N#CC(=O)OCC; InChI: InChI=1/C4H5NO2/c1-2-7-4(6)3-5/h2H2,1H3; InChIKey: MSMGXWFHBSCQFB-UHFFFAOYAN. Carbonocyanidic acid,ethyl ester has many suppliers, such as Nanjing Feihe Pharma Tech Co., Ltd..