The 1H-Pyrazole-4-carboxaldehyde,1-methyl-3-phenyl- has CAS registry number 304477-40-5. This chemical's molecular formula is C11H10N2O and molecular weight is 186.21. What's more, its IUPAC name is 1-methyl-3-phenylpyrazole-4-carbaldehyde.
Physical properties of 1H-Pyrazole-4-carboxaldehyde,1-methyl-3-phenyl- are: (1)ACD/LogP: 1.05; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.05; (4)ACD/LogD (pH 7.4): 1.05; (5)ACD/BCF (pH 5.5): 3.68; (6)ACD/BCF (pH 7.4): 3.68; (7)ACD/KOC (pH 5.5): 88.52; (8)ACD/KOC (pH 7.4): 88.52; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 34.89 Å2; (13)Index of Refraction: 1.593; (14)Molar Refractivity: 55.81 cm3; (15)Molar Volume: 164.5 cm3; (16)Polarizability: 22.12×10-24cm3; (17)Surface Tension: 43 dyne/cm; (18)Density: 1.13 g/cm3; (19)Flash Point: 169.4 °C; (20)Enthalpy of Vaporization: 60.17 kJ/mol; (21)Boiling Point: 356.4 °C at 760 mmHg; (22)Vapour Pressure: 2.92E-05 mmHg at 25°C.
Preparation: this chemical can be prepared by dimethyl-(1-methyl-3-phenyl-1H-pyrazol-4-ylmethylene)-ammonium; perchlorate at the temperature of 20°C. This reaction will need reagent aq. NaHCO3 and solvent diethyl ether with the reaction time of 3 hours. The yield is about 88%.
Uses of 1H-Pyrazole-4-carboxaldehyde,1-methyl-3-phenyl-: it can be used to produce 3-phenyl-1-methylpyrazole-4-carboxylic acid at the temperature of 80°C. It will need reagents KMnO4; aq. NaOH and solvent toluene with the reaction time of 40 min.This reaction will also need catalyst Bu4NHSO4. The yield is about 82%.
You can still convert the following datas into molecular structure:
(1)SMILES: O=Cc1c(nn(c1)C)c2ccccc2
(2)Std. InChI: InChI=1S/C11H10N2O/c1-13-7-10(8-14)11(12-13)9-5-3-2-4-6-9/h2-8H,1H3
(3)Std. InChIKey: WJSFPCDQTDLOPK-UHFFFAOYSA-N
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