| Identification | More | [Name]
3-(Trifluoromethyl)pyrazole | [CAS]
20154-03-4 | [Synonyms]
3-(TRIFLUOROMETHYL)-1H-PYRAZOLE
3-(TRIFLUOROMETHYL)PYRAZOLE
AKOS B018777
AKOS PAO-1199
ART-CHEM-BB B018777
BUTTPARK 29\08-71
TIMTEC-BB SBB000068
TRIFLUOROMETHYLPYRAZOLE
3-(Trifluoromethyl)-1H-pyrazole 99%
3-(Trifluoromethyl)-1H-pyrazole99%
7033 3-(TRIFLUORO METHYL)PYRAZOLE
1H-Pyrazole, 3-(trifluoromethyl)-
3-(Trifluoromethyl)pyrazole ,98%
3-(trifloromethyl)-1H-pyrazole | [EINECS(EC#)]
628-556-5 | [Molecular Formula]
C4H3F3N2 | [MDL Number]
MFCD00115018 | [Molecular Weight]
136.08 | [MOL File]
20154-03-4.mol |
| Chemical Properties | Back Directory | [Appearance]
Colorless to light yellow liqui | [Melting point ]
45-47 °C (lit.) | [Boiling point ]
70 °C/2 mmHg (lit.) | [density ]
1.3931 (estimate) | [storage temp. ]
Keep in dark place,Sealed in dry,Room Temperature | [form ]
powder to crystal | [pka]
10.56±0.10(Predicted) | [color ]
White to Light yellow | [Detection Methods]
GC | [BRN ]
1564179 | [InChI]
InChI=1S/C4H3F3N2/c5-4(6,7)3-1-2-8-9-3/h1-2H,(H,8,9) | [InChIKey]
PYXNITNKYBLBMW-UHFFFAOYSA-N | [SMILES]
N1C=CC(C(F)(F)F)=N1 | [CAS DataBase Reference]
20154-03-4(CAS DataBase Reference) |
| Safety Data | Back Directory | [Hazard Codes ]
Xi | [Risk Statements ]
R36/37/38:Irritating to eyes, respiratory system and skin . | [Safety Statements ]
S26:In case of contact with eyes, rinse immediately with plenty of water and seek medical advice .
S36:Wear suitable protective clothing .
S37/39:Wear suitable gloves and eye/face protection . | [WGK Germany ]
3
| [Hazard Note ]
Irritant | [HazardClass ]
IRRITANT | [HS Code ]
29331990 |
| Hazard Information | Back Directory | [Chemical Properties]
Colorless to light yellow liqui | [Uses]
3-(Trifluoromethyl)pyrazole was determined to be a small compound inhibitor of human FATP2. | [Definition]
ChEBI: 3-(Trifluoromethyl)-1H-pyrazole is a member of pyrazoles. | [General Description]
3-(Trifluoromethyl)pyrazoles is a heterocyclic building block. It undergoes alkylation with alkyl iodides in DMF to afford the N-alkyl pyrazoles. It participates in the synthesis of disubstituted pyrimidines. | [Synthesis]
Example 2 Preparation of 3-(trifluoromethyl)-1H-pyrazole: In a three-necked flask equipped with a mechanical stirrer, a reflux condenser, and a dropping funnel, a solution of 4.4 moles of hydrazine hydrochloride dissolved in 2.2 L of methanol was added. Under nitrogen protection, an equimolar amount of (E)-1-ethoxy-3-trifluoromethyl-1,3-butadiene (ETFBO) was slowly added through the dropping funnel in a titration process for about 4 hours while the temperature of the reaction mixture was controlled to remain below 15 °C. After completion of the dropwise addition, the reaction mixture was refluxed for 12 hours. At the end of the reaction, the reaction solution was filtered and transferred to a 2L flask and concentrated under vacuum (another batch of reaction prepared in parallel under the same conditions, the total yield of the two batches of crude product was about 95%). After combining the two batches of crude product, purification was carried out by short-range vacuum distillation (27 mbar), resulting in 1105 g of pure product in 92% yield of the theoretical value. | [References]
[1] Patent: WO2010/37688, 2010, A1. Location in patent: Page/Page column 8
[2] Patent: WO2009/14730, 2009, A1. Location in patent: Page/Page column 131-132
[3] Patent: WO2011/17389, 2011, A1. Location in patent: Page/Page column 152
[4] Journal of Organic Chemistry USSR (English Translation), 1990, vol. 26, # 9.1, p. 1623 - 1628
[5] Zhurnal Organicheskoi Khimii, 1990, vol. 26, # 9, p. 1877 - 1883 |
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