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CAS No.: | 50264-88-5 |
---|---|
Name: | 1H-Indazole-3-carbonitrile |
Article Data: | 12 |
Molecular Structure: | |
Formula: | C8H5N3 |
Molecular Weight: | 143.148 |
Synonyms: | 3-Cyano-1H-indazole; |
Density: | 1.34 g/cm3 |
Boiling Point: | 370.312 °C at 760 mmHg |
Flash Point: | 126.669 °C |
PSA: | 52.47000 |
LogP: | 1.43458 |
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The 1H-Indazole-3-carbonitrile, with the CAS registry number of 50264-88-5, is also known as 3-Cyano-1H-indazole. It belongs to the product category of pharmacetical. This chemical's molecular formula is C8H5N3 and molecular weight is 143.15. What's more, both its systematic name and IUPAC name are the same which is called 1H-Indazole-3-carbonitrile.
Physical properties about the 1H-Indazole-3-carbonitrile are: (1)ACD/LogP: 1.53; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.533; (4)ACD/LogD (pH 7.4): 1.533; (5)ACD/BCF (pH 5.5): 8.612; (6)ACD/BCF (pH 7.4): 8.61; (7)ACD/KOC (pH 5.5): 162.55; (8)ACD/KOC (pH 7.4): 162.496; (9)#H bond acceptors: 3; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 52.47 Å2; (13)Index of Refraction: 1.685; (14)Molar Refractivity: 40.601 cm3; (15)Molar Volume: 106.854 cm3; (16)Surface Tension: 75.365 dyne/cm; (17)Density: 1.34 g/cm3; (18)Flash Point: 126.669 °C; (19)Enthalpy of Vaporization: 61.719 kJ/mol; (20)Boiling Point: 370.312 °C at 760 mmHg; (21)Vapour Pressure: 0 mmHg at 25 °C.
You can still convert the following datas into molecular structure:
(1) SMILES:c1ccc2c(c1)c(n[nH]2)C#N
(2) InChI:InChI=1/C8H5N3/c9-5-8-6-3-1-2-4-7(6)10-11-8/h1-4H,(H,10,11)
(3) InChIKey:REHRQXVEAXFIML-UHFFFAOYAB