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108446-64-6

Basic Information
CAS No.: 108446-64-6
Name: 3-BIPHENYL-4-YL-1-PHENYL-1H-PYRAZOLE-4-CARBALDEHYDE
Article Data: 9
Molecular Structure:
Molecular Structure of 108446-64-6 (3-BIPHENYL-4-YL-1-PHENYL-1H-PYRAZOLE-4-CARBALDEHYDE)
Formula: C22H16N2O
Molecular Weight: 324.382
Synonyms: 3-Biphenyl-4-yl-1-phenyl-1H-pyrazole-4-carbaldehyde
Density: 1.13 g/cm3
Boiling Point: 554.5 °C at 760 mmHg
Flash Point: 289.1 °C
PSA: 34.89000
LogP: 5.01880
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    3-BIPHENYL-4-YL-1-PHENYL-1H-PYRAZOLE-4-CARBALDEHYDEAppearance:white crystalline powder Storage:Store in dry, dark and ventilated place Package:25KG drum Application:intermediate Transportation:by air, by sea, by express

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    factory?direct?sale Application:Fine chemical intermediates, used as the main raw material for the synthesis of various pesticides, medicines, surfactants, polymer monomers, and antifungal agents

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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