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| CAS No.: | 176969-34-9 |
|---|---|
| Name: | 3-(Difluoromethyl)-1-methyl-1H-pyrazole-4-carboxylic acid |
| Article Data: | 75 |
| Cas Database | |
| Molecular Structure: | |
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| Formula: | C6H6F2N2O2 |
| Molecular Weight: | 176.123 |
| Synonyms: | 3-Difluoromethyl-1-methyl-1H-pyrazol-4-carboxylicacid;3-Difluoromethyl-1-methylpyrazole-4-carboxylic acid; |
| Density: | 1.524 g/cm3 |
| Boiling Point: | 315.9 °C at 760 mmHg |
| Flash Point: | 144.851 °C |
| PSA: | 55.12000 |
| LogP: | 1.05590 |
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- 176969-34-9
3-(difluoromethyl)-1-methyl-1H-pyrazole-4-carboxylic acid
| Conditions | Yield |
|---|---|
| With manganese(II) acetate dihydrate; acetic acid at 100℃; for 18h; Reagent/catalyst; | 100% |
| With sodium hypochlorite; sodium hydroxide In water at 70℃; for 2h; Temperature; Reagent/catalyst; | 98% |
| With sodium hypochlorite In water at 0℃; for 0.166667h; Temperature; Time; | 98% |
- 141573-95-7
ethyl 3-(difluoromethyl)-1-methyl-1H-pyrazole-4-carboxylate
- 176969-34-9
3-(difluoromethyl)-1-methyl-1H-pyrazole-4-carboxylic acid
| Conditions | Yield |
|---|---|
| With sodium hydroxide In toluene at 65℃; for 0.75h; | 98% |
| With sodium hydroxide In ethanol; water at 50 - 80℃; for 3h; | 95% |
| With water; sodium hydroxide | 95% |
- 176969-34-9
3-(difluoromethyl)-1-methyl-1H-pyrazole-4-carboxylic acid
| Conditions | Yield |
|---|---|
| With water; sodium hydroxide In methanol at 60℃; for 4h; | 96.3% |
- 141573-96-8
3‐difluoromethyl‐1‐methylpyrazole-4-carbonyl chloride
- 1263184-89-9
C12H13Cl2NO
A
- 176969-34-9
3-(difluoromethyl)-1-methyl-1H-pyrazole-4-carboxylic acid
| Conditions | Yield |
|---|---|
| Stage #1: 3‐difluoromethyl‐1‐methylpyrazole-4-carbonyl chloride; C12H13Cl2NO With triethylamine In 1,4-dioxane at 25 - 82℃; for 3h; Stage #2: With sodium hydroxide In tert-butyl methyl ether; water for 0.5h; Stage #3: With hydrogenchloride In tert-butyl methyl ether; water | A 96% B 92% |
- 1049772-84-0
3-difluoromethyl-1-methyl-1H-pyrazole-4-carbonitrile
- 176969-34-9
3-(difluoromethyl)-1-methyl-1H-pyrazole-4-carboxylic acid
| Conditions | Yield |
|---|---|
| With sodium hydroxide In water at 90 - 100℃; | 95% |
| Stage #1: 3-difluoromethyl-1-methyl-1H-pyrazole-4-carbonitrile With water; sodium hydroxide at 95℃; for 4h; Stage #2: With hydrogenchloride; water at 20℃; Cooling with ice; | 92% |
| With water; sodium hydroxide In methanol for 2h; Solvent; Reflux; Further stages; | 92.1% |
| With tetra(n-butyl)ammonium hydrogensulfate; sodium hydroxide In water; toluene at 70℃; for 8h; |
- 176969-34-9
3-(difluoromethyl)-1-methyl-1H-pyrazole-4-carboxylic acid
| Conditions | Yield |
|---|---|
| With water; sodium hydroxide at 60℃; for 2h; | 95% |
- 176969-34-9
3-(difluoromethyl)-1-methyl-1H-pyrazole-4-carboxylic acid
| Conditions | Yield |
|---|---|
| With manganese(II) nitrate; oxygen; acetic acid; ferric nitrate at 80℃; for 20h; | 95% |
- 176969-34-9
3-(difluoromethyl)-1-methyl-1H-pyrazole-4-carboxylic acid
| Conditions | Yield |
|---|---|
| Stage #1: 3-(difluoromethyl)-1-methyl-4-(1,3-dioxolan-2-yl)-1H-pyrazole With hydrogenchloride In water at 50 - 60℃; for 5h; Stage #2: With dihydrogen peroxide In water at 10 - 100℃; for 5h; Reagent/catalyst; | 93.2% |
- 176969-34-9
3-(difluoromethyl)-1-methyl-1H-pyrazole-4-carboxylic acid
| Conditions | Yield |
|---|---|
| Stage #1: 3-(difluoromethyl)-1-methyl-4-(2-methyl-1,3-dioxan-2-yl)-1H-pyrazole With hydrogenchloride In water at 50 - 60℃; for 5h; Stage #2: With dihydrogen peroxide In water at 10 - 100℃; for 5h; | 92.3% |
- 176969-34-9
3-(difluoromethyl)-1-methyl-1H-pyrazole-4-carboxylic acid
| Conditions | Yield |
|---|---|
| With water; sodium hydroxide In methanol at 60℃; for 4h; Reagent/catalyst; | 92% |
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Specification
The 1H-Pyrazole-4-carboxylicacid, 3-(difluoromethyl)-1-methyl-, with the CAS registry number 176969-34-9, is also known as 3-Difluoromethyl-1-methyl-1H-pyrazole-4-carboxylic acid. It belongs to the product categories of Building Blocks; Pyrazole. This chemical's molecular formula is C6H6F2N2O2 and molecular weight is 176.121. What's more, its systematic name is 3-(Difluoromethyl)-1-methyl-1H-pyrazole-4-carboxylic acid.
Physical properties about 1H-Pyrazole-4-carboxylicacid, 3-(difluoromethyl)-1-methyl- are: (1)ACD/LogP: 0.22; (2)# of Rule of 5 Violations: 0; (3)ACD/BCF (pH 5.5): 1; (4)ACD/BCF (pH 7.4): 1; (5)ACD/KOC (pH 5.5): 1; (6)ACD/KOC (pH 7.4): 1; (7)#H bond acceptors: 4; (8)#H bond donors: 1; (9)#Freely Rotating Bonds: 2; (10) Polar Surface Area: 55.12 Å2; (11)Index of Refraction: 1.533; (12)Molar Refractivity: 35.91 cm3; (13)Molar Volume: 115.5 cm3; (14)Polarizability: 14.23×10-24 cm3; (15)Surface Tension: 39.2 dyne/cm; (16)Density: 1.52 g/cm3; (17)Flash Point: 144.9 °C; (18)Enthalpy of Vaporization: 58.83 kJ/mol; (19)Boiling Point: 315.9 °C at 760 mmHg; (20)Vapour Pressure: 0.000179 mmHg at 25 °C.
You can still convert the following datas into molecular structure:
(1) SMILES: O=C(O)c1cn(C)nc1C(F)F
(2) InChI: InChI=1/C6H6F2N2O2/c1-10-2-3(6(11)12)4(9-10)5(7)8/h2,5H,1H3,(H,11,12)
(3) InChIKey: RLOHOBNEYHBZID-UHFFFAOYAG