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CAS No.: | 3399-56-2 |
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Name: | 5-Cyano-1-phenyl-1H-pyrazole-3-carboxylic acid ethyl ester |
Article Data: | 3 |
Molecular Structure: | |
Formula: | C13H11N3O2 |
Molecular Weight: | 241.25 |
Synonyms: | A6012;Ethyl 5-cyano-1-phenyl-1H-pyrazole-3-carboxylate;5-CYANO-1-PHENYL-1H-PYRAZOLE-3-CARBOXYLIC ACID ETHYL ESTER; |
Density: | 1.20 |
Melting Point: | 134℃ |
PSA: | 67.91000 |
LogP: | 1.92068 |
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This chemical is called 5-Cyano-1-phenyl-1H-pyrazole-3-carboxylic acid ethyl ester, and its systematic name is ethyl 5-cyano-1-phenyl-pyrazole-3-carboxylate. With the molecular formula of C13H11N3O2, its molecular weight is 241.25. The CAS registry number of this chemical is 3399-56-2.
Other characteristics of the 5-Cyano-1-phenyl-1H-pyrazole-3-carboxylic acid ethyl ester can be summarised as followings: (1)ACD/LogP: 2.73; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.733; (4)ACD/LogD (pH 7.4): 2.733; (5)ACD/BCF (pH 5.5): 70.286; (6)ACD/BCF (pH 7.4): 70.286; (7)ACD/KOC (pH 5.5): 730.468; (8)ACD/KOC (pH 7.4): 730.468; (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: 1.599; (14)Molar Refractivity: 68.339 cm3; (15)Molar Volume: 200.088 cm3; (16)Polarizability: 27.092×10-24cm3; (17)Surface Tension: 47.414 dyne/cm; (18)Density: 1.206 g/cm3; (19)Flash Point: 194.586 °C; (20)Enthalpy of Vaporization: 64.867 kJ/mol; (21)Boiling Point: 398.136 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25°C.
You can still convert the following datas into molecular structure:
1.SMILES: COC(=O)c1cc(n(n1)c2ccccc2)C#N
2.InChI: InChI=1/C13H11N3O2/c1-2-18-13(17)12-8-11(9-14)16(15-12)10-6-4-3-5-7-10/h3-8H,2H2,1H3
3.InChIKey: AIHXKDXGALRSNU-UHFFFAOYAA