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| CAS No.: | 84547-60-4 |
|---|---|
| Name: | 1-METHYL-1H-PYRAZOLE-3-CARBONYL CHLORIDE |
| Molecular Structure: | |
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| Formula: | C5H5ClN2O |
| Molecular Weight: | 144.56 |
| Synonyms: | AKOS B006627;1-METHYL-1H-PYRAZOLE-3-CARBONYL CHLORIDE;ART-CHEM-BB B006627;1H-Pyrazole-3-carbonyl chloride, 1-methyl- (9CI);1H-pyrazole-3-carbonyl chloride, 1-methyl-;1-Methyl-3-pyrazolecarbonyl chloride |
| Density: | 1.37 g/cm3 |
| Boiling Point: | 226.568 °C at 760 mmHg |
| Flash Point: | 90.826 °C |
| PSA: | 34.89000 |
| LogP: | 0.79910 |
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- Total:13 Page 1 of 1 1
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Specification
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