5-Cyano-1-phenyl-1H-pyrazole-3-carboxylic acid ethyl ester supplier

Name
5-Cyano-1-phenyl-1H-pyrazole-3-carboxylic acid ethyl ester
EINECS
CAS No. 3399-56-2
Article Data3
CAS DataBase
Density 1.20
Solubility
Melting Point 134℃
Formula C13H11N3O2
Boiling Point
Molecular Weight 241.25
Flash Point
Transport Information
Appearance
Safety
Risk Codes
Molecular Structure
Hazard Symbols
Synonyms A6012;Ethyl 5-cyano-1-phenyl-1H-pyrazole-3-carboxylate;5-CYANO-1-PHENYL-1H-PYRAZOLE-3-CARBOXYLIC ACID ETHYL ESTER;
PSA 67.91000
LogP 1.92068

5-Cyano-1-phenyl-1H-pyrazole-3-carboxylic acid ethyl ester Specification

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

Product Name

5-Cyano-1-phenyl-1H-pyrazole-3-carboxylic acid ethyl ester

5-Cyano-1-phenyl-1H-pyrazole-3-carboxylic acid ethyl ester Specification

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