3-(1-METHYL-1H-PYRAZOL-5-YL)BENZALDEHYDE

This chemical is called Benzaldehyde,3-(1-methyl-1H-pyrazol-5-yl)-, and its systematic name is 3-(2-Methylpyrazol-3-yl)benzaldehyde. With the molecular formula of C₁₁H₁₀N₂O, its molecular weight is 186.21. The CAS registry number of this chemical is 179056-80-5. 

Other characteristics of Benzaldehyde,3-(1-methyl-1H-pyrazol-5-yl)- can be summarised as followings: (1)ACD/LogP: 1.92; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2; (4)ACD/LogD (pH 7.4): 2; (5)ACD/BCF (pH 5.5): 10; (6)ACD/BCF (pH 7.4): 10; (7)ACD/KOC (pH 5.5): 183; (8)ACD/KOC (pH 7.4): 183; (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: 1.594; (14)Molar Refractivity: 55.817 cm³; (15)Molar Volume: 164.533 cm³; (16)Polarizability: 22.127×10^-24cm³; (17)Surface Tension: 43.068 dyne/cm; (18)Density: 1.132 g/cm³; (19)Flash Point: 168.747 °C; (20)Enthalpy of Vaporization: 60.056 kJ/mol; (21)Boiling Point: 355.411 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25°C.

Production method of this chemical: The Benzaldehyde,3-(1-methyl-1H-pyrazol-5-yl)- could be obtained by the reactant of 3-(2-Methyl-2H-pyrazol-3-yl)benzonitrile. This reaction needs the reagent of DIBAL, and the solvents of CH₂Cl₂, Toluene. The yield is 73 %. In addition, this reaction should be taken for 30 minutes at the temperature of -60 °C.



You can still convert the following datas into molecular structure:
1.SMILES: Cn1c(ccn1)c2cccc(c2)C=O
2.InChI: InChI=1/C11H10N2O/c1-13-11(5-6-12-13)10-4-2-3-9(7-10)8-14/h2-8H,1H3
3.InChIKey: USEVTGNGZRHBKJ-UHFFFAOYAZ
4.Std. InChI: InChI=1S/C11H10N2O/c1-13-11(5-6-12-13)10-4-2-3-9(7-10)8-14/h2-8H,1H3
5.Std. InChIKey: USEVTGNGZRHBKJ-UHFFFAOYSA-NS37/39:Wear suitable gloves and eye/face protection.