1-METHYL-1H-PYRAZOLE-3-CARBONYL CHLORIDE

The 1H-Pyrazole-3-carbonylchloride, 1-methyl- has CAS registry number 84547-60-4. It belongs to the product category of Acidhalide. This chemical's molecular formula is C₅H₅ClN₂O and molecular weight is 144.56. What's more, its IUPAC name is 1-methylpyrazole-3-carbonyl chloride.

Physical properties of 1H-Pyrazole-3-carbonylchloride, 1-methyl- are: (1)ACD/LogP: 0.21; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0; (4)ACD/LogD (pH 7.4): 0; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 29; (8)ACD/KOC (pH 7.4): 29; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 34.89 Å²; (13)Index of Refraction: 1.584; (14)Molar Refractivity: 35.312 cm³; (15)Molar Volume: 105.484 cm³; (16)Polarizability: 13.999×10^-24cm³; (17)Surface Tension: 45.178 dyne/cm; (18)Density: 1.37 g/cm³; (19)Flash Point: 90.826 °C; (20)Enthalpy of Vaporization: 46.312 kJ/mol; (21)Boiling Point: 226.568 °C at 760 mmHg; (22)Vapour Pressure: 0.081 mmHg at 25°C.

Preparation: this chemical can be prepared by 1-methyl-1H-pyrazole-3-carboxylic acid by heating. This reaction will need reagent SOCl₂. The reaction time of 4 hours. The yield is about 76%.

Uses of 1H-Pyrazole-3-carbonylchloride, 1-methyl-: it can be used to produce 1-(1-methyl-1H-pyrazol-3-yl)-3-phenyl-propynone at the temperature of 80°C. It will need reagents Et₃N, CuCl and solvent toluene with the reaction time of 3 hours. This reaction will also need catalyst Pd(PPh₃)₂Cl. The yield is about 80%.

You can still convert the following datas into molecular structure:
(1)SMILES: ClC(=O)c1ccn(C)n1
(2)Std. InChI: InChI=1S/C5H5ClN2O/c1-8-3-2-4(7-8)5(6)9/h2-3H,1H3
(3)Std. InChIKey: JCZIPPIUHKRMOM-UHFFFAOYSA-N