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Name |
tert-Butyl cyanoacetate |
EINECS | 214-243-7 |
CAS No. | 1116-98-9 | Density | 1.001 g/cm3 |
PSA | 50.09000 | LogP | 1.24178 |
Solubility | N/A | Melting Point |
107-108oC |
Formula | C7H11NO2 | Boiling Point | 194.6 °C at 760 mmHg |
Molecular Weight | 141.17 | Flash Point | 79 °C |
Transport Information | N/A | Appearance | colorless liquid |
Safety | 24/25 | Risk Codes | 22 |
Molecular Structure | Hazard Symbols | Xn | |
Synonyms |
Aceticacid, cyano-, 1,1-dimethylethyl ester (9CI);Acetic acid, cyano-, tert-butylester (6CI,7CI,8CI);1,1-Dimethylethyl cyanoacetate;Cyanoacetic acidtert-butyl ester;Cyanoacetic acid tert-butyl ester;NSC 1072;tert-Butylcyanoacetate; |
Article Data | 23 |
Conditions | Yield |
---|---|
With boron trifluoride diethyl etherate In tetrahydrofuran at 10℃; under 12001.2 - 14251.4 Torr; for 0.133333h; Temperature; Solvent; | 98% |
With boron trifluoride diethyl etherate In dichloromethane at 10℃; for 7h; Reagent/catalyst; Temperature; Solvent; Large scale; | 90% |
With sulfuric acid; tert-butyl alcohol at -20℃; |
Conditions | Yield |
---|---|
With dmap; dicyclohexyl-carbodiimide In dichloromethane at 0 - 20℃; for 5h; Reagent/catalyst; Temperature; Inert atmosphere; | 86% |
With dicyclohexyl-carbodiimide In acetonitrile at 25℃; for 5h; | 84% |
With dicyclohexyl-carbodiimide In dichloromethane at 25℃; for 0.25h; | 75% |
Conditions | Yield |
---|---|
With sodium iodide; tert-butyl alcohol |
tert-Butyl chloroacetate
potassium cyanide
A
cyanoacetic acid tert-butyl ester
B
cyano-succinic acid di-tert-butyl ester
Conditions | Yield |
---|---|
With water; tert-butyl alcohol |
bromoacetic acid tert-butyl ester
potassium cyanide
cyanoacetic acid tert-butyl ester
Conditions | Yield |
---|---|
With methanol |
cyanoacetic acid chloride
tert-butyl alcohol
cyanoacetic acid tert-butyl ester
Conditions | Yield |
---|---|
With diethyl ether; N,N-dimethyl-aniline |
bromoacetic acid tert-butyl ester
tetraethylammoniumcyanide
cyanoacetic acid tert-butyl ester
Conditions | Yield |
---|---|
In dichloromethane |
Conditions | Yield |
---|---|
With potassium tert-butylate In tetrahydrofuran at 50℃; | 100% |
bromobenzene
cyanoacetic acid tert-butyl ester
9-methyl-9H-fluorene-9-carbonyl chloride
Benzoylacetonitrile
Conditions | Yield |
---|---|
Stage #1: bromobenzene; cyanoacetic acid tert-butyl ester; 9-methyl-9H-fluorene-9-carbonyl chloride With dichloro(1,5-cyclooctadiene)palladium(II); N-Methyldicyclohexylamine; 4,5-bis(diphenylphos4,5-bis(diphenylphosphino)-9,9-dimethylxanthenephino)-9,9-dimethylxanthene; magnesium chloride; tri tert-butylphosphoniumtetrafluoroborate In 1,4-dioxane at 100℃; for 18h; Glovebox; Inert atmosphere; Stage #2: With formic acid In 1,4-dioxane Reagent/catalyst; Inert atmosphere; | 100% |
Conditions | Yield |
---|---|
With potassium carbonate In 1-methyl-pyrrolidin-2-one for 16h; | 100% |
The Acetic acid, 2-cyano-,1,1-dimethylethyl ester, with the CAS registry number 1116-98-9, is also known as 1,1-Dimethylethyl cyanoacetate. It belongs to the product categories of C6 to C7; Carbonyl Compounds; Esters. Its EINECS number is 214-243-7. This chemical's molecular formula is C7H11NO2 and molecular weight is 141.17. What's more, its IUPAC name is methyl tert-butyl 2-cyanoacetate. It is stable at common pressure and temperature, and it should be sealed and stored in a cool and dry place. Its storage temperature is 2 - 8 °C. What's more, it should be protected from oxides and acids. It is harmful if swallowed. When using it, you should avoid contacting with skin and eyes.
Physical properties of Acetic acid, 2-cyano-,1,1-dimethylethyl ester are: (1)ACD/LogP: 0.76; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -1.32; (4)ACD/LogD (pH 7.4): -1.73; (5)ACD/BCF (pH 5.5): 1; (6)ACD/KOC (pH 5.5): 1; (7)#H bond acceptors: 3; (8)#H bond donors: 0; (9)#Freely Rotating Bonds: 3; (10)Polar Surface Area: 50.09 Å2; (11)Index of Refraction: 1.426; (12)Molar Refractivity: 36.13 cm3; (13)Molar Volume: 140.9 cm3; (14)Surface Tension: 33.3 dyne/cm; (15)Density: 1.001 g/cm3; (16)Flash Point: 79 °C; (17)Enthalpy of Vaporization: 43.08 kJ/mol; (18)Boiling Point: 194.6 °C at 760 mmHg; (19)Vapour Pressure: 0.438 mmHg at 25°C.
Uses of Acetic acid, 2-cyano-,1,1-dimethylethyl ester: it can be used to produce cyano-(1-methyl-pyrrolidin-2-ylidene)-acetic acid tert-butyl ester at the ambient temperature. It will need reagent NaOMe and solvent tetrahydrofuran with the reaction time of 1 hour. The yield is about 95%.
You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CC(C)(C)OC(=O)CC#N
(2)InChI: InChI=1S/C7H11NO2/c1-7(2,3)10-6(9)4-5-8/h4H2,1-3H3
(3)InChIKey: BFNYNEMRWHFIMR-UHFFFAOYSA-N