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Cas Database |
| Name |
1-Methyl-3-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid |
EINECS | 601-232-0 |
| CAS No. | 113100-53-1 | Density | 1.566 g/cm3 |
| PSA | 55.12000 | LogP | 1.13710 |
| Solubility | N/A | Melting Point |
203 °C |
| Formula | C6H4F3N2O2- | Boiling Point | 285.573 °C at 760 mmHg |
| Molecular Weight | 194.113 | Flash Point | 126.51 °C |
| Transport Information | N/A | Appearance | N/A |
| Safety | 26-36/37/39 | Risk Codes | 36/37/38 |
| Molecular Structure |
|
Hazard Symbols |
 Xi
|
| Synonyms |
1-Methyl-3-trifluoromethyl-1H-pyrazole-4-carboxylic acid;1-methyl-3-(trifluoromethyl)pyrazole-4-carboxylate;1-Methyl-3-(trifluoromethyl)-1H-pyrazole-4-carboxy; |
Article Data | 24 |
1-Methyl-3-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid Synthetic route
- 113100-53-1
1-methyl-3-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid
| Conditions | Yield |
|---|---|
| With sodium periodate; rhodium(III) chloride hydrate In tetrachloromethane; water; acetonitrile at 20℃; for 0.25h; | 100% |
- 111493-74-4
ethyl 3-(trifluoromethyl)-1-methyl-1H-pyrazole-4-carboxylate
- 113100-53-1
1-methyl-3-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid
| Conditions | Yield |
|---|---|
| With sodium hydroxide In water at 60℃; | 95% |
| With sodium hydroxide In ethanol at 85℃; for 0.5h; | 90% |
| With lithium hydroxide In tetrahydrofuran at 70℃; for 2h; pH=5; | 89.2% |
- 113100-53-1
1-methyl-3-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid
| Conditions | Yield |
|---|---|
| With bromine; sodium hydroxide In water at 10 - 15℃; for 3h; Cooling with ice; | 95% |
| With bromine; sodium hydroxide In water at 10 - 15℃; for 3h; | 95% |
| With dihydrogen peroxide; trifluoroacetic acid In chloroform at 0 - 70℃; for 5h; |
- 142809-80-1
1-Methyl-3-(trifluoromethyl)-4-trifluoroacetylpyrazole
- 113100-53-1
1-methyl-3-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid
| Conditions | Yield |
|---|---|
| With potassium hydroxide In ethanol for 4h; Ambient temperature; | 93% |
- 124-38-9
carbon dioxide
- 497832-99-2
4-bromo-1-methyl-3-(trifluoromethyl)-1H-pyrazole
- 113100-53-1
1-methyl-3-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid
| Conditions | Yield |
|---|---|
| Stage #1: 4-bromo-1-methyl-3-(trifluoromethyl)-1H-pyrazole With tert.-butyl lithium In diethyl ether; pentane at -75℃; for 0.0833333h; Stage #2: carbon dioxide Further stages.; | 85% |
- 90608-65-4
3-piperidin-1-yl-acrylic acid methyl ester
- 354-34-7
trifluoroacetyl fluoride
- 60-34-4
methylhydrazine
- 113100-53-1
1-methyl-3-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid
| Conditions | Yield |
|---|---|
| Stage #1: 3-piperidin-1-yl-acrylic acid methyl ester; trifluoroacetyl fluoride With potassium fluoride In toluene at -30 - 20℃; for 4h; Stage #2: methylhydrazine In toluene at -50 - 20℃; for 3h; | 81% |
- 154471-65-5
1-methyl-3-trifluoromethylpyrazol
- 113100-53-1
1-methyl-3-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid
| Conditions | Yield |
|---|---|
| Multi-step reaction with 2 steps 1: 65 percent / bromine; iron powder / 4 h / 100 °C 2: 85 percent / tert-butyllithium / pentane; diethyl ether / 0.08 h / -75 °C View Scheme |
- 113100-53-1
1-methyl-3-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid
| Conditions | Yield |
|---|---|
| Multi-step reaction with 3 steps 1: 100 percent / acetonitrile / 0.5 h / Ambient temperature 2: 76 percent / CF3COOH, H2O / CHCl3 / 3 h / Ambient temperature 3: 93 percent / sat. aq. KOH / ethanol / 4 h / Ambient temperature View Scheme | |
| Multi-step reaction with 2 steps 1: 73 percent / acetonitrile / 1 h / Ambient temperature 2: 93 percent / sat. aq. KOH / ethanol / 4 h / Ambient temperature View Scheme |
- 142818-04-0
benzaldehyde N-<β,β-bis(trifluoroacetyl)vinyl>methylhydrazone
- 113100-53-1
1-methyl-3-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid
| Conditions | Yield |
|---|---|
| Multi-step reaction with 2 steps 1: 76 percent / CF3COOH, H2O / CHCl3 / 3 h / Ambient temperature 2: 93 percent / sat. aq. KOH / ethanol / 4 h / Ambient temperature View Scheme |
- 142503-29-5
3-dimethylaminomethylene-1,1,1,5,5,5-hexafluoropentane-2,4-dione
- 113100-53-1
1-methyl-3-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid
| Conditions | Yield |
|---|---|
| Multi-step reaction with 2 steps 1: 97 percent / acetonitrile / 1 h / Ambient temperature 2: 93 percent / sat. aq. KOH / ethanol / 4 h / Ambient temperature View Scheme |
1-Methyl-3-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid Chemical Properties
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IUPAC Name: 1-Methyl-3-(trifluoromethyl)pyrazole-4-carboxylate
Molecular Formula: C6H5F3N2O2
Molecular Weight: 194.11 g/mol
Canonical SMILES: CN1C=C(C(=N1)C(F)(F)F)C(=O)[O]
InChI: InChI=1S/C6H5F3N2O2/c1-11-2-3(5(12)13)4(10-11)6(7,8)9/h2H,1H3,(H,12,13)/p-1
Product Categories: Building Blocks; Pyrazole
XLogP3-AA: 1.3
H-Bond Acceptor: 6
Index of Refraction: 1.497
Molar Refractivity: 36.31 cm3
Molar Volume: 123.9 cm3
Polarizability: 14.39×10-24 cm3
Surface Tension: 36.3 dyne/cm
Density: 1.56 g/cm3
Flash Point: 126.5 °C
Enthalpy of Vaporization: 55.41 kJ/mol
Boiling Point: 285.6 °C at 760 mmHg
Melting Point: 203 °C
Vapour Pressure of 1-Methyl-3-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid (CAS NO.113100-53-1): 0.0013 mmHg at 25 °C
1-Methyl-3-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid Safety Profile
Hazard Codes: 
Xi
Risk Statements: 36/37/38
R36/37/38: Irritating to eyes, respiratory system and skin.
Safety Statements: 26-36/37/39
S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.
S36/37/39: Wear suitable protective clothing, gloves and eye/face protection.
Hazard Note: Irritant
HazardClass of 1-Methyl-3-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid (CAS NO.113100-53-1): Irritant
1-Methyl-3-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid Specification
1-Methyl-3-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid (CAS NO.113100-53-1), its Synonyms are 1-Methyl-3-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid ,97% ; 1-Methyl-3-(trifluoromethyl)-1H-pyrazole-4-carboxy ; 1-Methyl-3-trifluoromethyl-4-pyrazolecarboxylic acid ; 2-Methyl-5-trifluoromethyl-2H-pyrazole-3-carbonylchloride .
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