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1H-Pyrazole-4-carboxaldehyde,3-[1,1'-biphenyl]-4-yl-1-phenyl-

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Name

1H-Pyrazole-4-carboxaldehyde,3-[1,1'-biphenyl]-4-yl-1-phenyl-

EINECS
CAS No. 108446-64-6 Density 1.13 g/cm3
Solubility Melting Point
Formula C22H16N2O Boiling Point 554.5 °C at 760 mmHg
Molecular Weight 324.3752 Flash Point 289.1 °C
Transport Information Appearance
Safety Risk Codes
Molecular Structure Molecular Structure of 108446-64-6 (1H-Pyrazole-4-carboxaldehyde,3-[1,1'-biphenyl]-4-yl-1-phenyl-) Hazard Symbols
Synonyms

3-Biphenyl-4-yl-1-phenyl-1H-pyrazole-4-carbaldehyde

 

1H-Pyrazole-4-carboxaldehyde,3-[1,1'-biphenyl]-4-yl-1-phenyl- Specification

The 1H-Pyrazole-4-carboxaldehyde,3-[1,1'-biphenyl]-4-yl-1-phenyl- is an organic compound with the formula C22H16N2O. The IUPAC name of this chemical is 1-phenyl-3-(4-phenylphenyl)pyrazole-4-carbaldehyde. With the CAS registry number 108446-64-6, it is also named as 3-Biphenyl-4-yl-1-phenyl-1H-pyrazole-4-carbaldehyde. In addition, the molecular weight is 324.37524.

The other characteristics of 1H-Pyrazole-4-carboxaldehyde,3-[1,1'-biphenyl]-4-yl-1-phenyl- can be summarized as: (1)ACD/LogP: 5.05; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 5.05; (4)ACD/LogD (pH 7.4): 5.05; (5)ACD/BCF (pH 5.5): 4083.69; (6)ACD/BCF (pH 7.4): 4083.69; (7)ACD/KOC (pH 5.5): 13377.8; (8)ACD/KOC (pH 7.4): 13377.8; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 4; (12)Index of Refraction: 1.63; (13)Molar Refractivity: 101.6 cm3; (14)Molar Volume: 285.3 cm3; (15)Polarizability: 40.27×10-24 cm3; (16)Surface Tension: 46.2 dyne/cm; (17)Enthalpy of Vaporization: 83.55 kJ/mol; (18)Vapour Pressure: 2.46E-12 mmHg at 25°C; (19)Rotatable Bond Count: 4; (20)Exact Mass: 324.126263; (21)MonoIsotopic Mass: 324.126263; (22)Topological Polar Surface Area: 34.9; (23)Heavy Atom Count: 25; (24)Complexity: 420.

People can use the following data to convert to the molecule structure.
1. SMILES:O=Cc1cn(nc1c3ccc(c2ccccc2)cc3)c4ccccc4
2. InChI:InChI=1/C22H16N2O/c25-16-20-15-24(21-9-5-2-6-10-21)23-22(20)19-13-11-18(12-14-19)17-7-3-1-4-8-17/h1-16H
3. InChIKey:JSKTXJPVXSIUIE-UHFFFAOYAQ
4. Std. InChI:InChI=1S/C22H16N2O/c25-16-20-15-24(21-9-5-2-6-10-21)23-22(20)19-13-11-18(12-14-19)17-7-3-1-4-8-17/h1-16H
5. Std. InChIKey:JSKTXJPVXSIUIE-UHFFFAOYSA-N

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