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CAS No.: | 1531-18-6 |
---|---|
Name: | 2-Ethylisonicotinonitrile |
Article Data: | 33 |
Molecular Structure: | |
Formula: | C8H8N2 |
Molecular Weight: | 132.165 |
Synonyms: | 4-Pyridinecarbonitrile, 2-ethyl-; |
EINECS: | 216-238-5 |
Density: | 1.05 g/cm3 |
Boiling Point: | 211.4 °C at 760 mmHg |
Flash Point: | 86.8 °C |
PSA: | 36.68000 |
LogP: | 1.51568 |
4-bromo-2-ethyl-pyridine
2-ethyl-4-pyridinecarbonitrile
Conditions | Yield |
---|---|
With palladium diacetate; sodium carbonate In N,N-dimethyl acetamide at 135℃; for 2h; Temperature; Inert atmosphere; | 95.9% |
Conditions | Yield |
---|---|
With di(n-butyl)tin oxide In toluene Heating; | 95% |
With benzotriazol-1-yloxyl-tris-(pyrrolidino)-phosphonium hexafluorophosphate; N-ethyl-N,N-diisopropylamine In dichloromethane at 40℃; | 95% |
With di(n-butyl)tin oxide In toluene Dehydration; Heating; | 93% |
Conditions | Yield |
---|---|
With pyridine; aryl chlorothionoformate In dichloromethane for 5h; Ambient temperature; | 95% |
With di(n-butyl)tin oxide In toluene for 3h; Dehydration; Heating; | 95% |
With triethylamine; 2,2,2-Trichloroethyl chloroformate In dichloromethane at 0 - 20℃; Elimination; | 92% |
2-ethyl-4-pyridinaldehyde
2-ethyl-4-pyridinecarbonitrile
Conditions | Yield |
---|---|
With Mont KSF; hydroxylamine hydrochloride; silica gel for 0.0666667h; microwave irradiation; | 94% |
Conditions | Yield |
---|---|
With (1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride In 1,4-dioxane; hexane at 100℃; for 5h; Inert atmosphere; | 89% |
Conditions | Yield |
---|---|
With tert-butyl peroxypivalate; sulfuric acid at 75℃; for 4h; Product distribution; Mechanism; | 65% |
With sulfuric acid; acetone Product distribution; Mechanism; Irradiation; mercury lamp; | 2% |
With sulfuric acid Irradiation; Co-60 γ-rays; |
2-ethyl-4-pyridinecarbonitrile
Conditions | Yield |
---|---|
With aluminum oxide for 0.075h; microwave irradiation; | 60% |
Conditions | Yield |
---|---|
With ammonium persulfate; sulfuric acid; silver nitrate In water at 70℃; for 0.333333h; | 48% |
Conditions | Yield |
---|---|
at 160 - 170℃; |
Conditions | Yield |
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Multi-step reaction with 2 steps 1: aqueous NH3 2: POCl3 / 120 - 130 °C View Scheme |
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The 2-Ethylisonicotinonitrile, with the CAS registry number 1531-18-6, is also known as 4-Pyridinecarbonitrile, 2-ethyl-. Its EINECS registry number is 216-238-5. This chemical's molecular formula is C8H8N2 and molecular weight is 132.16252. What's more, its IUPAC name is 2-Ethylpyridine-4-carbonitrile.
Physical properties about 2-Ethylisonicotinonitrile are: (1)ACD/LogP: 1.40; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.4; (4)ACD/LogD (pH 7.4): 1.4; (5)ACD/BCF (pH 5.5): 6.77; (6)ACD/BCF (pH 7.4): 6.78; (7)ACD/KOC (pH 5.5): 136.82; (8)ACD/KOC (pH 7.4): 136.97; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 36.68 Å2; (13)Index of Refraction: 1.523; (14)Molar Refractivity: 38.37 cm3; (15)Molar Volume: 125.5 cm3; (16)Polarizability: 15.21×10-24 cm3; (17)Surface Tension: 45.9 dyne/cm; (18)Density: 1.05 g/cm3; (19)Flash Point: 86.8 °C; (20)Enthalpy of Vaporization: 44.76 kJ/mol; (21)Boiling Point: 211.4 °C at 760 mmHg; (22)Vapour Pressure: 0.183 mmHg at 25 °C.
Preparation of 2-Ethylisonicotinonitrile: this chemical is prepared by reaction of Isonicotinonitrile with Ethanol. This reaction needs solvents t-Butyl peroxypivalate and H2SO4. The reaction time is 4 hours with reaction temperature of 75 °C. The yield is about 65 %.
You can still convert the following datas into molecular structure:
(1) SMILES: N#Cc1ccnc(c1)CC
(2) InChI: InChI=1/C8H8N2/c1-2-8-5-7(6-9)3-4-10-8/h3-5H,2H2,1H3
(3) InChIKey: WERAOGVQORFBMU-UHFFFAOYAG