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CAS No.: | 1050619-81-2 |
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Name: | 5-Chloro-1-phenyl-1H-pyrazole-4-carbonitrile |
Article Data: | 2 |
Molecular Structure: | |
Formula: | C10H6ClN3 |
Molecular Weight: | 203.631 |
Synonyms: | 5-chloro-1-phenyl-1H-pyrazole-4-carbonitrile |
Density: | 1.288 |
Melting Point: | 79-80 °C |
Boiling Point: | 362.848 °C at 760 mmHg |
Flash Point: | 173.244 °C |
PSA: | 41.61000 |
LogP: | 2.39738 |
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This chemical is called 5-Chloro-1-phenyl-1H-pyrazole-4-carbonitrile, and its CAS registry number is 1050619-81-2. With the molecular formula of C10H6ClN3, its molecular weight is 203.62774.
Other characteristics of the 5-Chloro-1-phenyl-1H-pyrazole-4-carbonitrile can be summarised as followings: (1)ACD/LogP: 2.16; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.16; (4)ACD/LogD (pH 7.4): 2.16; (5)ACD/BCF (pH 5.5): 25.789; (6)ACD/BCF (pH 7.4): 25.789; (7)ACD/KOC (pH 5.5): 356.387; (8)ACD/KOC (pH 7.4): 356.387; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 41.61 Å2; (13)Index of Refraction: 1.641; (14)Molar Refractivity: 57.056 cm3; (15)Molar Volume: 158.123 cm3; (16)Polarizability: 22.619×10-24cm3; (17)Surface Tension: 50.13 dyne/cm; (18)Density: 1.288 g/cm3; (19)Flash Point: 173.244 °C; (20)Enthalpy of Vaporization: 60.884 kJ/mol; (21)Boiling Point: 362.848 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25°C.
You can still convert the following datas into molecular structure:
1.SMILES: c1ccc(cc1)n2c(c(cn2)C#N)Cl
2.InChI: InChI=1/C10H6ClN3/c11-10-8(6-12)7-13-14(10)9-4-2-1-3-5-9/h1-5,7H
3.InChIKey: PUSZKFPOUNLXFN-UHFFFAOYAS