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176969-34-9

Basic Information
CAS No.: 176969-34-9
Name: 1H-Pyrazole-4-carboxylicacid, 3-(difluoromethyl)-1-methyl-
Article Data: 75
Cas Database
Molecular Structure:
Molecular Structure of 176969-34-9 (1H-Pyrazole-4-carboxylicacid, 3-(difluoromethyl)-1-methyl-)
Formula: C6H6F2N2O2
Molecular Weight: 176.123
Synonyms: 3-Difluoromethyl-1-methyl-1H-pyrazol-4-carboxylicacid;3-Difluoromethyl-1-methylpyrazole-4-carboxylic acid;
EINECS: N/A
Density: 1.524 g/cm3
Melting Point: N/A
Boiling Point: 315.9 °C at 760 mmHg
Flash Point: 144.851 °C
Solubility: N/A
Appearance: N/A
Hazard Symbols: N/A
Risk Codes: N/A
Safety:
Transport Information: N/A
PSA: 55.12000
LogP: 1.05590
Synthetic route

1-(3-(difluoromethyl)-1-methyl-1H-pyrazol-4-yl)ethan-1-one

176969-34-9

3-(difluoromethyl)-1-methyl-1H-pyrazole-4-carboxylic acid

Conditions
ConditionsYield
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
ConditionsYield
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 hydroxide95%

hexylene glycol bis((3-(difluoromethyl)-1-methyl-1H-pyrazol-4-yl)carboxylate)

176969-34-9

3-(difluoromethyl)-1-methyl-1H-pyrazole-4-carboxylic acid

Conditions
ConditionsYield
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

B

benzovindiflupyr

Conditions
ConditionsYield
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
ConditionsYield
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;

hexyl 3-(difluoromethyl)-1-methyl-1H-pyrazole-4-carboxylate

176969-34-9

3-(difluoromethyl)-1-methyl-1H-pyrazole-4-carboxylic acid

Conditions
ConditionsYield
With water; sodium hydroxide at 60℃; for 2h;95%

methyl 3-(difluoromethyl)-1-methyl-1H-pyrazole-4-carboxylate

176969-34-9

3-(difluoromethyl)-1-methyl-1H-pyrazole-4-carboxylic acid

Conditions
ConditionsYield
With manganese(II) nitrate; oxygen; acetic acid; ferric nitrate at 80℃; for 20h;95%

3-(difluoromethyl)-1-methyl-4-(1,3-dioxolan-2-yl)-1H-pyrazole

176969-34-9

3-(difluoromethyl)-1-methyl-1H-pyrazole-4-carboxylic acid

Conditions
ConditionsYield
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%

3-(difluoromethyl)-1-methyl-4-(2-methyl-1,3-dioxan-2-yl)-1H-pyrazole

176969-34-9

3-(difluoromethyl)-1-methyl-1H-pyrazole-4-carboxylic acid

Conditions
ConditionsYield
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%

ethylene glycol bis((3-(difluoromethyl)-1-methyl-1H-pyrazol-4-yl)carboxylate)

176969-34-9

3-(difluoromethyl)-1-methyl-1H-pyrazole-4-carboxylic acid

Conditions
ConditionsYield
With water; sodium hydroxide In methanol at 60℃; for 4h; Reagent/catalyst;92%
Downstream Products
141573-96-8
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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