5-CHLORO-3-METHYL-1-PHENYL-1H-PYRAZOLE-4-CARBOXYLIC ACID

The 1H-Pyrazole-4-carboxylicacid, 5-chloro-3-methyl-1-phenyl-, with its CAS registry number 1140-38-1, has the systematic name of 5-chloro-3-methyl-1-phenyl-1H-pyrazole-4-carboxylic acid. And it has the molecular formula of C₁₁H₉ClN₂O₂.

The characteristics of 1H-Pyrazole-4-carboxylicacid, 5-chloro-3-methyl-1-phenyl- are as follows: (1)ACD/LogP: 2.40; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.22; (4)ACD/LogD (pH 7.4): 1; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1.51; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 4; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 44.12; (13)Index of Refraction: 1.634; (14)Molar Refractivity: 61.26 cm³; (15)Molar Volume: 171.1 cm³; (16)Polarizability: 24.28×10^-24cm³; (17)Surface Tension: 50.3 dyne/cm; (18)Density: 1.38 g/cm³; (19)Flash Point: 199.5 °C; (20)Enthalpy of Vaporization: 69.38 kJ/mol; (21)Boiling Point: 406.3 °C at 760 mmHg; (22)Vapour Pressure: 2.49E-07 mmHg at 25°C.

The production method of this chemical is as below: 5-chloro-3-methyl-1-phenyl-1H-pyrazole-4-carbaldehyde could react to produce 1H-Pyrazole-4-carboxylicacid, 5-chloro-3-methyl-1-phenyl-. This reaction could happen in the reagent of 0.15M aq. NaOH and solvent of 2-methyl-propan-2-ol at 25 °C in the condition of electrochemical oxidation at nickel hydroxide anode.

What's more, the following datas could be converted into the molecular structure:
(1)SMILES:O=C(O)c2c(nn(c1ccccc1)c2Cl)C
(2)InChI:InChI=1/C11H9ClN2O2/c1-7-9(11(15)16)10(12)14(13-7)8-5-3-2-4-6-8/h2-6H,1H3,(H,15,16)
(3)InChIKey:UTAROPFLQDDMNS-UHFFFAOYAH
(4)Std. InChI:InChI=1S/C11H9ClN2O2/c1-7-9(11(15)16)10(12)14(13-7)8-5-3-2-4-6-8/h2-6H,1H3,(H,15,16) 
(5)Std. InChIKey:UTAROPFLQDDMNS-UHFFFAOYSA-N