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CAS No.: | 59334-11-1 |
---|---|
Name: | 5-AMINO-3-(METHYLTHIO)-1-PHENYL-1H-PYRAZOLE-4-CARBONITRILE |
Article Data: | 6 |
Molecular Structure: | |
Formula: | C11H10N4S |
Molecular Weight: | 230.293 |
Synonyms: | 5-Amino-3-(methylthio)-1-phenyl-1H-pyrazole-4-carbonitrile;5-Amino-3-methylthio-1-phenylpyrazole-4-carbonitrile; |
Density: | 1.31 g/cm3 |
Boiling Point: | 454.1 °C at 760 mmHg |
Flash Point: | 228.4 °C |
Hazard Symbols: | Xn |
Risk Codes: | 22 |
PSA: | 92.93000 |
LogP: | 2.62928 |
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The 1H-Pyrazole-4-carbonitrile,5-amino-3-(methylthio)-1-phenyl-, with the CAS registry number 59334-11-1, is also known as 5-Amino-3-methylthio-1-phenylpyrazole-4-carbonitrile. This chemical's molecular formula is C11H10N4S and molecular weight is 230.29. What's more, its systematic name is 5-amino-3-(methylsulfanyl)-1-phenyl-1H-pyrazole-4-carbonitrile.
Physical properties of 1H-Pyrazole-4-carbonitrile,5-amino-3-(methylthio)-1-phenyl- are: (1)ACD/LogP: 2.01; (2)# of Rule of 5 Violations: 0 ; (3)#H bond acceptors: 4; (4)#H bond donors: 2; (5)#Freely Rotating Bonds: 3; (6)Polar Surface Area: 70.15 Å2; (7)Index of Refraction: 1.684; (8)Molar Refractivity: 66.6 cm3; (9)Molar Volume: 175.3 cm3; (10)Polarizability: 26.4×10-24cm3; (11)Surface Tension: 55.9 dyne/cm; (12)Density: 1.31 g/cm3; (13)Flash Point: 228.4 °C; (14)Enthalpy of Vaporization: 71.36 kJ/mol; (15)Boiling Point: 454.1 °C at 760 mmHg; (16)Vapour Pressure: 1.96E-08 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: N#Cc2c(SC)nn(c1ccccc1)c2N
(2)Std. InChI: InChI=1S/C11H10N4S/c1-16-11-9(7-12)10(13)15(14-11)8-5-3-2-4-6-8/h2-6H,13H2,1H3
(3)Std. InChIKey: IIOQJYJHSDCILE-UHFFFAOYSA-N