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

The 1H-Pyrazole-4-carboxylicacid, 5-methyl-1-phenyl-, with CAS registry number 91138-00-0, belongs to the following product categories: (1)Heterocyclic Compounds; (2)Heterocycles. It has the systematic name of 5-methyl-1-phenyl-1H-pyrazole-4-carboxylic acid. This chemical is a kind of off-white solid.

Physical properties of 1H-Pyrazole-4-carboxylicacid, 5-methyl-1-phenyl-: (1)ACD/LogP: 2.25; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.49; (4)ACD/LogD (pH 7.4): -0.78; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 7; (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 Å²; (13)Index of Refraction: 1.617; (14)Molar Refractivity: 56.66 cm³; (15)Molar Volume: 161.8 cm³; (16)Polarizability: 22.46×10^-24cm³; (17)Surface Tension: 48.5 dyne/cm; (18)Enthalpy of Vaporization: 66.6 kJ/mol; (19)Vapour Pressure: 1.51E-06 mmHg at 25°C.

Preparation: this chemical can be prepared by 5-methyl-1-phenyl-1H-pyrazole-4-carboxylic acid ethyl ester. This reaction will need reagent KOH and solvent ethanol. The reaction time is 5 hour(s). The yield is about 92%.

Uses of 1H-Pyrazole-4-carboxylicacid, 5-methyl-1-phenyl-: it can be used to produce 5-methyl-1-phenyl-1H-pyrazole. The reaction time is 36 hour(s) with reaction temperature of 200 ℃. The yield is about 98%.

When you are using this chemical, please be cautious about it as the following:
The 1H-Pyrazole-4-carboxylicacid, 5-methyl-1-phenyl- irritates to eyes, respiratory system and skin. When use it, wear suitable protective clothing, gloves and eye/face protection.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(O)c2cnn(c1ccccc1)c2C
(2)InChI: InChI=1/C11H10N2O2/c1-8-10(11(14)15)7-12-13(8)9-5-3-2-4-6-9/h2-7H,1H3,(H,14,15)
(3)InChIKey: USSMIQWDLWJQDQ-UHFFFAOYAL
(4)Std. InChI: InChI=1S/C11H10N2O2/c1-8-10(11(14)15)7-12-13(8)9-5-3-2-4-6-9/h2-7H,1H3,(H,14,15)
(5)Std. InChIKey: USSMIQWDLWJQDQ-UHFFFAOYSA-N