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| CAS No.: | 10010-93-2 |
|---|---|
| Name: | 3-METHYL-5-(TRIFLUOROMETHYL)PYRAZOLE |
| Article Data: | 33 |
| Molecular Structure: | |
|
|
|
| Formula: | C5H5F3N2 |
| Molecular Weight: | 150.103 |
| Synonyms: | Pyrazole,3(or 5)-methyl-5(or 3)-(trifluoromethyl)- (7CI);Pyrazole,3-methyl-5-(trifluoromethyl)- (8CI);3-Methyl-5-(trifluoromethyl)pyrazole;Methyl-5-trifluoromethylpyrazole; |
| Density: | 1.355 g/cm3 |
| Melting Point: | 88-90 °C(lit.) |
| Boiling Point: | 187.3 °C at 760 mmHg |
| Flash Point: | 67.1 °C |
| Appearance: | white to orange powder, crystals crystalline powder and/or chunks |
| Hazard Symbols: |
 Xi
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| Risk Codes: | 36/37/38 |
| Safety: | 26-36 |
| PSA: | 28.68000 |
| LogP: | 1.73690 |
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- 1219080-61-1IMIDAZOLE-2-BORONIC ACID
- 367-57-7
1,1,1-Trifluoro-2,4-pentanedione
- 10010-93-2
5-methyl-3-trifluoromethyl-1H-pyrazole
| Conditions | Yield |
|---|---|
| With hydrazine In methanol at 0 - 20℃; for 16h; | 95% |
| Stage #1: 1,1,1-Trifluoro-2,4-pentanedione With hydrazine hydrate In chloroform for 1h; Reflux; Stage #2: With phosphorus pentoxide In chloroform for 3h; Reflux; | 90% |
| With hydrazine hydrate In ethanol at 0℃; for 6h; Reflux; Inert atmosphere; | 82% |
- 155635-51-1
1-(1-pyrrolidinomethyl)-3-trifluoromethylpyrazole
- 74-88-4
methyl iodide
- 10010-93-2
5-methyl-3-trifluoromethyl-1H-pyrazole
| Conditions | Yield |
|---|---|
| With n-butyllithium 1.) THF, -70 deg C, 2 h, 2.) THF, from -70 deg C to r.t.; Yield given. Multistep reaction; |
- 367-57-7
1,1,1-Trifluoro-2,4-pentanedione
A
- 10010-93-2
3-methyl-5-(trifluoromethyl)pyrazole
B
- 10010-93-2
5-methyl-3-trifluoromethyl-1H-pyrazole
| Conditions | Yield |
|---|---|
| Stage #1: 1,1,1-Trifluoro-2,4-pentanedione With hydrazine In 1,4-dioxane Stage #2: In toluene Heating; Further stages.; |
- 112-90-3
(Z)-9-octadecen-1-amine
B
- 10010-93-2
5-methyl-3-trifluoromethyl-1H-pyrazole
| Conditions | Yield |
|---|---|
| at 50℃; for 0.0833333h; |
- 10010-93-2
5-methyl-3-trifluoromethyl-1H-pyrazole
- 60061-68-9
4-bromo-5-methyl-3-(trifluoromethyl)-1H-pyrazole
| Conditions | Yield |
|---|---|
| With bromine; sodium acetate; acetic acid at 0 - 20℃; for 21.1667h; | 100% |
| With N-Bromosuccinimide In N,N-dimethyl-formamide at 25℃; for 1h; | 99% |
- 10010-93-2
5-methyl-3-trifluoromethyl-1H-pyrazole
- 20667-12-3
silver(l) oxide
- 937255-69-1
([3-(CF3),5-(Me)Pz]Ag)3
| Conditions | Yield |
|---|---|
| In toluene (N2, dark); refluxing overnight mixt. of pyrazole deriv. and silver oxide in toluene; cooling filtration through celite, evapn., elem. anal.; | 95% |
- 16940-66-2
sodium tetrahydroborate
- 10010-93-2
5-methyl-3-trifluoromethyl-1H-pyrazole
| Conditions | Yield |
|---|---|
| at 130℃; for 4h; | 92% |
| In kerosene byproducts: H2; 5 equiv. of substituted pyrazole, slow heating to 220°C until evolution of stoich. amt. of H2; cooling to 180°C, collection (filtration), washing (petroleum ether), drying (high vac.); elem. anal.; | 58% |
- 10010-93-2
5-methyl-3-trifluoromethyl-1H-pyrazole
- 854763-47-6
[tris(3-trifluoromethyl-5-methylpyrazolate)tricopper(I)]
| Conditions | Yield |
|---|---|
| With acetonitrile In benzene under N2; CH3CN added to mixt. of Cu2O and pyrazole derivative in benzene, mixt. refluxed for 12 h; cooled, filtered through Celite, filtrate evapd. under vac.; elem. anal.; | 92% |
- 96-32-2
bromoacetic acid methyl ester
- 10010-93-2
5-methyl-3-trifluoromethyl-1H-pyrazole
| Conditions | Yield |
|---|---|
| With potassium carbonate In N,N-dimethyl-formamide for 18h; | 91% |
- 1277-49-2
1-ferrocenylethanol
- 10010-93-2
5-methyl-3-trifluoromethyl-1H-pyrazole
- 654083-42-8
ferrocenyl(ethyl)-1N-(3-trifluoromethyl-5-methyl)pyrazole
| Conditions | Yield |
|---|---|
| With tetrafluoroboric acid In dichloromethane; water addn. of aq. HBF4 to a mixt. of iron complex and heterocycle in CH2Cl2, stirring for 5 min; addn. of Et2O, water, ascorbic acid, sepn., washing org. phase with coldwater, evapn. drying over CaCl2; | 88% |
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Specification
The 1H-Pyrazole,3-methyl-5-(trifluoromethyl)-, with the CAS registry number 10010-93-2, has the systematic name of 3-methyl-5-(trifluoromethyl)-1H-pyrazole. It belongs to the following product categories: Blocks; Fluoro Compounds; Heterocycles; Pyrazole series; Heterocyclic Compounds; Building Blocks; Heterocyclic Building Blocks; Pyrazoles. And the molecular formula of the chemical is C5H5F3N2.
The characteristics of 1H-Pyrazole,3-methyl-5-(trifluoromethyl)- are as followings: (1)ACD/LogP: 1.35; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.35; (4)ACD/LogD (pH 7.4): 1.35; (5)ACD/BCF (pH 5.5): 6.24; (6)ACD/BCF (pH 7.4): 6.24; (7)ACD/KOC (pH 5.5): 129.09; (8)ACD/KOC (pH 7.4): 129.06; (9)#H bond acceptors: 2; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 17.82 Å2; (13)Index of Refraction: 1.429; (14)Molar Refractivity: 28.58 cm3; (15)Molar Volume: 110.7 cm3; (16)Polarizability: 11.33×10-24cm3; (17)Surface Tension: 28.4 dyne/cm; (18)Density: 1.355 g/cm3; (19)Flash Point: 67.1 °C; (20)Enthalpy of Vaporization: 40.62 kJ/mol; (21)Boiling Point: 187.3 °C at 760 mmHg; (22)Vapour Pressure: 0.874 mmHg at 25°C.
You should be cautious while dealing with this chemical. It irritates to eyes, respiratory system and skin. Therefore, you had better take the following instructions: Wear suitable protective clothing, gloves and eye/face protection, and if in case of contacting with eyes, rinse immediately with plenty of water and seek medical advice.
Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: FC(F)(F)c1nnc(c1)C
(2)InChI: InChI=1/C5H5F3N2/c1-3-2-4(10-9-3)5(6,7)8/h2H,1H3,(H,9,10)
(3)InChIKey: DLCHCAYDSKIFIN-UHFFFAOYAR