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CAS No.: | 98476-22-3 |
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Name: | ethyl 5-cyano-1-(4-fluorophenyl)-1H-pyrazole-4-carboxylate |
Molecular Structure: | |
Formula: | C13H10FN3O2 |
Molecular Weight: | 259.24 |
Synonyms: | ethyl 5-cyano-1-(4-fluorophenyl)-1H-pyrazole-4-carboxylate;I14-2807;5-CYANO-1-(4-FLUOROPHENYL)-1H-PYRAZOLE-4-CARBOXYLIC ACID ETHYL ESTER; |
Density: | 1.27 g/cm3 |
Boiling Point: | 416.8 °C at 760 mmHg |
Flash Point: | 205.9 °C |
PSA: | 67.91000 |
LogP: | 2.05978 |
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The Ethyl 5-cyano-1-(4-fluorophenyl)-1H-pyrazole-4-carboxylate, with the CAS registry number 98476-22-3, is also known as 5-Cyano-1-(4-fluorophenyl)-1H-pyrazole-4-carboxylic acid ethyl ester. This chemical's molecular formula is C13H10FN3O2 and molecular weight is 259.2358032.
Physical properties about Ethyl 5-cyano-1-(4-fluorophenyl)-1H-pyrazole-4-carboxylate are: (1)ACD/LogP: 2.47; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.47; (4)ACD/LogD (pH 7.4): 2.47; (5)ACD/BCF (pH 5.5): 44.61; (6)ACD/BCF (pH 7.4): 44.61; (7)ACD/KOC (pH 5.5): 527.58; (8)ACD/KOC (pH 7.4): 527.58; (9)#H bond acceptors: 5; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 67.91 Å2; (13)Index of Refraction: 1.586; (14)Molar Refractivity: 68.2 cm3; (15)Molar Volume: 202.9 cm3; (16)Polarizability: 27.04×10-24 cm3; (17)Surface Tension: 44.8 dyne/cm; (18)Density: 1.27 g/cm3; (19)Flash Point: 205.9 °C; (20)Enthalpy of Vaporization: 67.01 kJ/mol; (21)Boiling Point: 416.8 °C at 760 mmHg; (22)Vapour Pressure: 3.71E-07 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1) SMILES: CCOC(=O)c2cnn(c1ccc(F)cc1)c2C#N
(2) InChI: InChI=1/C13H10FN3O2/c1-2-19-13(18)11-8-16-17(12(11)7-15)10-5-3-9(14)4-6-10/h3-6,8H,2H2,1H3
(3) InChIKey: CTNNDBIRJRSKJF-UHFFFAOYAV