Products Categories
| CAS No.: | 1116-98-9 |
|---|---|
| Name: | tert-Butyl cyanoacetate |
| Article Data: | 23 |
| Molecular Structure: | |
|
|
|
| Formula: | C7H11NO2 |
| Molecular Weight: | 141.17 |
| 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; |
| EINECS: | 214-243-7 |
| Density: | 1.001 g/cm3 |
| Melting Point: | 107-108oC |
| Boiling Point: | 194.6 °C at 760 mmHg |
| Flash Point: | 79 °C |
| Appearance: | colorless liquid |
| Hazard Symbols: |
 Xn
|
| Risk Codes: | 22 |
| Safety: | 24/25 |
| PSA: | 50.09000 |
| LogP: | 1.24178 |
- 144851-82-1METHYL2-AMINO-3-FLUOROBENZOATE
- 483366-12-7(2S,4R)-1-Boc-2-cyano-4-hydroxypyrrolidine
- 173606-50-3BOC-10-AMINODECANOIC ACID
- 361456-36-2METHYL (R)-(+)-ISOCYANATO-3-PHENYLPROPI&
- 5156-58-1N-(1-Benzyl-4-pipperidinyl)-N-phenylpropanamide HCl
- 81281-59-67-Benzylideneaminotheophylline
- 50288-62-5threo-Phenyl-2-piperidyl acetamide
- 82993-81-5D-threo-Ritalinic acid hydrochloride
- 47087-37-6Z-D-Glu-OMe
- 1219080-61-1IMIDAZOLE-2-BORONIC ACID
| 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 |
- 107-59-5
tert-Butyl chloroacetate
- 151-50-8
potassium cyanide
A
- 1116-98-9
cyanoacetic acid tert-butyl ester
B
- 106271-05-0
cyano-succinic acid di-tert-butyl ester
| Conditions | Yield |
|---|---|
| With water; tert-butyl alcohol |
- 5292-43-3
bromoacetic acid tert-butyl ester
- 151-50-8
potassium cyanide
- 1116-98-9
cyanoacetic acid tert-butyl ester
| Conditions | Yield |
|---|---|
| With methanol |
- 16130-58-8
cyanoacetic acid chloride
- 75-65-0
tert-butyl alcohol
- 1116-98-9
cyanoacetic acid tert-butyl ester
| Conditions | Yield |
|---|---|
| With diethyl ether; N,N-dimethyl-aniline |
- 5292-43-3
bromoacetic acid tert-butyl ester
- 13435-20-6
tetraethylammoniumcyanide
- 1116-98-9
cyanoacetic acid tert-butyl ester
| Conditions | Yield |
|---|---|
| In dichloromethane |
| Conditions | Yield |
|---|---|
| With potassium tert-butylate In tetrahydrofuran at 50℃; | 100% |
- 108-86-1
bromobenzene
- 1116-98-9
cyanoacetic acid tert-butyl ester
- 82102-37-2
9-methyl-9H-fluorene-9-carbonyl chloride
- 614-16-4
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% |
What can I do for you?
Get Best Price
Specification
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