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CAS No.: | 863127-76-8 |
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Name: | (E)-N-(2-Chloro-6-methylphenyl)-3-ethoxyacrylamide |
Article Data: | 6 |
Molecular Structure: | |
Formula: | C12H14ClNO2 |
Molecular Weight: | 239.702 |
Synonyms: | (E)-N-(2-Chloro-6-methylphenyl)-3-ethoxyacrylamide;(2E)-N-(2-Chloro-6-methylphenyl)-3-ethoxy-2-propenamide; |
EINECS: | 1312995-182-4 |
Density: | 1.197 g/cm3 |
Boiling Point: | 386.5 °C at 760 mmHg |
Flash Point: | 187.6 °C |
PSA: | 38.33000 |
LogP: | 3.21010 |
(2E)-3-ethoxyprop-2-enoyl chloride
2-chloro-6-methylaniline
(E)-N-(2-chloro-6-methylphenyl)-3-ethoxyacrylamide
Conditions | Yield |
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With pyridine In tetrahydrofuran at 0 - 20℃; for 3h; | 78.3% |
With pyridine In tetrahydrofuran at 0 - 20℃; for 2h; | 73.6% |
With pyridine In tetrahydrofuran at 0 - 20℃; | 73.6% |
With pyridine In tetrahydrofuran at 10 - 30℃; for 4h; | 300 g |
3-ethoxyacryloyl chloride
2-chloro-6-methylaniline
(E)-N-(2-chloro-6-methylphenyl)-3-ethoxyacrylamide
Conditions | Yield |
---|---|
With pyridine In tetrahydrofuran at 20℃; | |
With pyridine In tetrahydrofuran at 20℃; |
ethyl 3-ethoxyacrylate
(E)-N-(2-chloro-6-methylphenyl)-3-ethoxyacrylamide
Conditions | Yield |
---|---|
Multi-step reaction with 3 steps 1: sodium hydroxide; water / 2 h / Reflux 2: thionyl chloride / 2 h / Reflux 3: pyridine / tetrahydrofuran / 20 °C View Scheme |
(E)-N-(2-chloro-6-methylphenyl)-3-ethoxyacrylamide
thiourea
2-amino-N-(2-chloro-6-methylphenyl)-1,3-thiazole-5-carboxamide
Conditions | Yield |
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Stage #1: (E)-N-(2-chloro-6-methylphenyl)-3-ethoxyacrylamide With iodine(I) bromide; 1-n-butyl-3-methylimidazolim bromide In tetrahydrofuran at 40℃; Stage #2: thiourea In tetrahydrofuran for 1.5h; Temperature; Concentration; Solvent; Reagent/catalyst; | 98.8% |
Stage #1: (E)-N-(2-chloro-6-methylphenyl)-3-ethoxyacrylamide With N-Bromosuccinimide In 1,4-dioxane; water at -10 - 22℃; for 3h; Stage #2: thiourea In 1,4-dioxane; water at 100℃; for 2h; Stage #3: With ammonia In 1,4-dioxane; water at 20 - 22℃; | 90% |
Stage #1: (E)-N-(2-chloro-6-methylphenyl)-3-ethoxyacrylamide With N-Bromosuccinimide In 1,4-dioxane at -10 - 22℃; for 3h; Stage #2: thiourea In 1,4-dioxane at 100℃; for 2h; Stage #3: With ammonium hydroxide In 1,4-dioxane; water at 20 - 22℃; | 90% |
Stage #1: (E)-N-(2-chloro-6-methylphenyl)-3-ethoxyacrylamide With N-Bromosuccinimide In 1,4-dioxane; water at 25 - 30℃; for 3h; Stage #2: thiourea In 1,4-dioxane; water at 25 - 70℃; for 2h; | 213 g |
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The (E)-N-(2-Chloro-6-methylphenyl)-3-ethoxyacrylamide with the CAS number 863127-76-8 is also called (2E)-N-(2-Chloro-6-methylphenyl)-3-ethoxy-2-propenamide. The systematic name is 2-propenamide, N-(2-chloro-6-methylphenyl)-3-ethoxy-, (2E)-. Its molecular formula is C12H14ClNO2.
The properties of the chemical are: (1)ACD/LogP: 3.04; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.04; (4)ACD/LogD (pH 7.4): 3.04; (5)ACD/BCF (pH 5.5): 120.64; (6)ACD/BCF (pH 7.4): 120.63; (7)ACD/KOC (pH 5.5): 1075.3; (8)ACD/KOC (pH 7.4): 1075.23; (9)#H bond acceptors: 3; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 38.33 Å2; (13)Index of Refraction: 1.572; (14)Molar Refractivity: 65.94 cm3; (15)Molar Volume: 200.2 cm3; (16)Polarizability: 26.14×10-24cm3; (17)Surface Tension: 42.3 dyne/cm; (18)Enthalpy of Vaporization: 63.55 kJ/mol; (19)Vapour Pressure: 3.51E-06 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: CCO/C=C/C(=O)Nc1c(cccc1Cl)C
(2)InChI: InChI=1/C12H14ClNO2/c1-3-16-8-7-11(15)14-12-9(2)5-4-6-10(12)13/h4-8H,3H2,1-2H3,(H,14,15)/b8-7+
(3)InChIKey: DBYFNZJHXGNAGW-BQYQJAHWBA