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CAS No.: | 89-33-8 |
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Name: | Ethyl 5-oxo-1-phenyl-2-pyrazoline-3-carboxylate |
Article Data: | 3 |
Molecular Structure: | |
Formula: | C12H12N2O3 |
Molecular Weight: | 232.239 |
Synonyms: | NSC 57876;NSC 49150;Ethyl-1-phenyl-5-pyrazolone-3-carboxylate;Ethyl 4,5-dihydro-5-oxo-1-phenyl-1H-pyrazole-3-carboxylate;Ethyl 1-phenyl-2-pyrazolin-5-one-3-carboxylate;3-Carbethoxy-1-phenyl-5-pyrazolone;3-(Ethoxycarbonyl)-1-phenyl-5-pyrazolone;1-Phenyl-3-ethoxycarbonyle-5-pyrazolone;2-Pyrazoline-3-carboxylicacid, 5-oxo-1-phenyl-, ethyl ester (6CI,7CI,8CI);1-Phenyl-3-carbethoxy-5-pyrazolone; |
EINECS: | 201-899-4 |
Density: | 1.25 g/cm3 |
Melting Point: | 181.5-182.5 °C |
Boiling Point: | 335.3 °C at 760 mmHg |
Flash Point: | 156.6 °C |
Appearance: | yellow to brown crystalline powder |
PSA: | 58.97000 |
LogP: | 0.84300 |
acetylenedicarboxylic acid diethyl ester
2,4-dihydro-2-phenyl-5-ethoxycarbonyl-3H-pyrazol-3-one
Conditions | Yield |
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Stage #1: C6H6N2*(x)ClH With sodium acetate In ethanol; water at 20℃; for 0.0833333h; Stage #2: acetylenedicarboxylic acid diethyl ester In ethanol; water for 3h; Reflux; |
Conditions | Yield |
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Stage #1: C16H9BrFNOS; 2,4-dihydro-2-phenyl-5-ethoxycarbonyl-3H-pyrazol-3-one With quinine In dichloromethane at 30℃; for 24h; Michael Addition; Stage #2: acetyl chloride In dichloromethane at 0℃; for 0.5h; Michael Addition; enantioselective reaction; | 96% |
Conditions | Yield |
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Stage #1: C16H10N2O3S; 2,4-dihydro-2-phenyl-5-ethoxycarbonyl-3H-pyrazol-3-one With potassium carbonate In dichloromethane at 20℃; Michael Addition; Stage #2: acetyl chloride In dichloromethane at 0℃; Michael Addition; | 96% |
Conditions | Yield |
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Stage #1: C16H10ClNOS; 2,4-dihydro-2-phenyl-5-ethoxycarbonyl-3H-pyrazol-3-one With quinine In dichloromethane at 30℃; for 24h; Michael Addition; Stage #2: acetyl chloride In dichloromethane at 0℃; for 0.5h; Michael Addition; enantioselective reaction; | 95% |
Conditions | Yield |
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Stage #1: C16H10FNOS; 2,4-dihydro-2-phenyl-5-ethoxycarbonyl-3H-pyrazol-3-one With quinine In dichloromethane at 30℃; for 24h; Michael Addition; Stage #2: acetyl chloride In dichloromethane at 0℃; for 0.5h; Michael Addition; enantioselective reaction; | 94% |
Conditions | Yield |
---|---|
Stage #1: C16H10FNOS; 2,4-dihydro-2-phenyl-5-ethoxycarbonyl-3H-pyrazol-3-one With potassium carbonate In dichloromethane at 20℃; Michael Addition; Stage #2: acetyl chloride In dichloromethane at 0℃; Michael Addition; | 94% |
Conditions | Yield |
---|---|
Stage #1: C16H10FNOS; 2,4-dihydro-2-phenyl-5-ethoxycarbonyl-3H-pyrazol-3-one With quinine In dichloromethane at 30℃; for 24h; Michael Addition; Stage #2: acetyl chloride In dichloromethane at 0℃; for 0.5h; Michael Addition; enantioselective reaction; | 94% |
Conditions | Yield |
---|---|
Stage #1: C16H10N2O3S; 2,4-dihydro-2-phenyl-5-ethoxycarbonyl-3H-pyrazol-3-one With quinine In dichloromethane at 30℃; for 24h; Michael Addition; Stage #2: acetyl chloride In dichloromethane at 0℃; for 0.5h; Michael Addition; enantioselective reaction; | 93% |
Conditions | Yield |
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Stage #1: C17H13NOS; 2,4-dihydro-2-phenyl-5-ethoxycarbonyl-3H-pyrazol-3-one With quinine In dichloromethane at 30℃; for 24h; Michael Addition; Stage #2: acetyl chloride In dichloromethane at 0℃; for 0.5h; Michael Addition; enantioselective reaction; | 92% |
Conditions | Yield |
---|---|
Stage #1: C16H10FNOS; 2,4-dihydro-2-phenyl-5-ethoxycarbonyl-3H-pyrazol-3-one With potassium carbonate In dichloromethane at 20℃; Michael Addition; Stage #2: acetyl chloride In dichloromethane at 0℃; Michael Addition; | 91% |
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This chemical is called Ethyl 5-oxo-1-phenyl-2-pyrazoline-3-carboxylate, and it can also be named as 1H-Pyrazole-3-carboxylic acid, 4,5-dihydro-5-oxo-1-phenyl-, ethyl ester. With the molecular formula of C12H12N2O3, its molecular weight is 232.24. The CAS registry number of this chemical is 89-33-8. Additionally, its product category is Intermediates of Dyes and Pigments.
Other characteristics of the Ethyl 5-oxo-1-phenyl-2-pyrazoline-3-carboxylate can be summarised as followings: (1)ACD/LogP: 1.04; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.03; (4)ACD/LogD (pH 7.4): 1.03; (5)ACD/BCF (pH 5.5): 3.6; (6)ACD/BCF (pH 7.4): 3.6; (7)ACD/KOC (pH 5.5): 87.08; (8)ACD/KOC (pH 7.4): 87.08; (9)#H bond acceptors: 5; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 58.97 Å2; (13)Index of Refraction: 1.594; (14)Molar Refractivity: 62.66 cm3; (15)Molar Volume: 184.4 cm3; (16)Polarizability: 24.84×10-24cm3; (17)Surface Tension: 47.7 dyne/cm; (18)Density: 1.25 g/cm3; (19)Flash Point: 156.6 °C; (20)Enthalpy of Vaporization: 57.84 kJ/mol; (21)Boiling Point: 335.3 °C at 760 mmHg; (22)Vapour Pressure: 0.00012 mmHg at 25°C.
Uses of this chemical: The Ethyl 5-oxo-1-phenyl-2-pyrazoline-3-carboxylate is used as coupling components for CI Pigment Red 38,39,42. It could react with 4-Aminomethylen-5-oxo-1-phenyl-2-pyrazolin-3-carbonsaeureethylester, and obtain the 4-[(3-Ethoxycarbonyl-5-hydroxy-1-phenyl-4-pyrazolyl)methylen]-5-oxo-1-phenyl-2-pyrazolin-3-carbonsaeureethylester. In addition, this reaction should be taken for 30 minutes at the temperature of 180 °C. The yield is 46 %.
You can still convert the following datas into molecular structure:
1.SMILES: O=C(OCC)/C2=N/N(c1ccccc1)C(=O)C2
2.InChI: InChI=1/C12H12N2O3/c1-2-17-12(16)10-8-11(15)14(13-10)9-6-4-3-5-7-9/h3-7H,2,8H2,1H3
3.InChIKey: WBFXQKNQVZMOSQ-UHFFFAOYAP