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3-METHYL-5-(TRIFLUOROMETHYL)PYRAZOLE

CAS：10010-93-2
MW:150.1
MF：C5H5F3N2

3-METHYL-5-(TRIFLUOROMETHYL)PYRAZOLE, with the chemical formula C6H6F3N3 and CAS registry number 10010-93-2, is a compound known for its diverse applications in the field of pharmaceuticals and agrochemicals. This colorless liquid, also referred to as 3-Methyl-5-trifluoromethylpyrazole, is characterized by its methyl and trifluoromethyl functional groups attached to a pyrazole ring. It is commonly used as a building block in the synthesis of various biologically active compounds, including fungicides, herbicides, and insecticides. The presence of the trifluoromethyl group enhances the compound's lipophilicity and metabolic stability, making it an attractive candidate for drug discovery and development. Additionally, 3-METHYL-5-(TRIFLUOROMETHYL)PYRAZOLE exhibits excellent thermal stability and can be used as a high-temperature solvent in certain chemical reactions. Overall, this compound offers a valuable tool for researchers in the fields of medicinal chemistry and crop protection, enabling the development of novel compounds with enhanced biological activities.

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Names and ldentifier
Properties
Msds
NMR Spectrum
Other Information
Computational chemical data
Related Questions
Realated Product Infomation

1. Names and Identifiers

1.1 Name: 3-METHYL-5-(TRIFLUOROMETHYL)PYRAZOLE

1.2 Synonyms: 1H-Pyrazole,3-methyl-5-(trifluoromethyl)-; 3-METHYL-5-(TRIFLUOROMETHYL)-1H-PYRAZOLE; 3-TRIFLUOROMETHYL-5-(METHYL)PYRAZOLE; ART-CHEM-BB B014453; BUTTPARK 29\08-72; BUTTPARK 76\07-66; CBI-BB ZERO/006128; TIMTEC-BB SBB004075;

1.3 CAS No.: 10010-93-2

1.4 CID: 139077

1.5 Molecular Formula: C5H5F3N2

1.6 Inchi: InChI=1S/C5H5F3N2/c1-3-2-4(10-9-3)5(6,7)8/h2H,1H3,(H,9,10)

1.7 InChkey: DLCHCAYDSKIFIN-UHFFFAOYSA-N

1.8 Canonical Smiles: CC1=CC(=NN1)C(F)(F)F

1.9 Isomers Smiles: CC1=CC(=NN1)C(F)(F)F

2. Properties

2.1 Appearance: WHITE TO ORANGE POWDER, CRYSTALS CRYSTALLINE POWDER AND/OR CHUNKS

2.2 Storage: Ambient temperatures.

2.3 Chemical Properties: White to orange solid 3-METHYL-5-(TRIFLUOROMETHYL)PYRAZOLE Preparation Products And Raw materials Raw materials

2.4 Color/Form: White

2.5 pKa: 11.12±0.10(Predicted)

3. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Skin irritation, Category 2

Eye irritation, Category 2

Specific target organ toxicity – single exposure, Category 3

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word	Warning
Hazard statement(s)	H315 Causes skin irritation H319 Causes serious eye irritation H335 May cause respiratory irritation
Precautionary statement(s)
Prevention	P264 Wash ... thoroughly after handling. P280 Wear protective gloves/protective clothing/eye protection/face protection. P261 Avoid breathing dust/fume/gas/mist/vapours/spray. P271 Use only outdoors or in a well-ventilated area.
Response	P302+P352 IF ON SKIN: Wash with plenty of water/... P321 Specific treatment (see ... on this label). P332+P313 If skin irritation occurs: Get medical advice/attention. P362+P364 Take off contaminated clothing and wash it before reuse. P305+P351+P338 IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing. P337+P313 If eye irritation persists: Get medical advice/attention. P304+P340 IF INHALED: Remove person to fresh air and keep comfortable for breathing. P312 Call a POISON CENTER/doctor/…if you feel unwell.
Storage	P403+P233 Store in a well-ventilated place. Keep container tightly closed. P405 Store locked up.
Disposal	P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

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4. NMR Spectrum

13C NMR : Predict

1H NMR : Predict

5. Synthesis Route

10010-93-2Total: 9 Synthesis Route

367-57-7 84 Suppliers

10010-93-2 67 Suppliers

367-57-7 84 Suppliers

10010-93-2 67 Suppliers

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6. Precursor and Product

precursor:

135351-20-1

106578-68-1

35179-63-6

2314-97-8

140-87-4

6294-89-9

55819-76-6

1453-58-3

367-57-7

product:

235106-12-4

402-61-9

345637-71-0

721402-02-4

855343-07-6

299405-24-6

79080-31-2

7. Computed Properties

Molecular Weight：150.1g/mol
Molecular Formula：C₅H₅F₃N₂
Compound Is Canonicalized：True
XLogP3-AA：150.04048265
Monoisotopic Mass：150.04048265
Complexity：123
Rotatable Bond Count：0
Hydrogen Bond Donor Count：1
Hydrogen Bond Acceptor Count：4
Topological Polar Surface Area：28.7
Heavy Atom Count：：10
Defined Atom Stereocenter Count：0
Undefined Atom Stereocenter Count：0
Defined Bond Stereocenter Count：0
Undefined Bond Stereocenter Count：0
Isotope Atom Count：0
Covalently-Bonded Unit Count：1
CACTVS Substructure Key Fingerprint：AAADcYBjAYAAAAAAAAAAAAAAAAAAAWAAAAAAAAAAAAAAAAABgAAAHQAYAAAACAiBFhAygJBjAACiASRiQACQBAAgAgAQOSAwZBgAIAIAwdAAhABgGAAISAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

8.Other Information

Chemical Properties: White to orange solid

9. Toltal 63 Suppliers View more

3-Methyl-5-(trifluoromethyl)-1H-pyrazole

Hangzhou ZeErRui Chemical Co., Ltd.

^1YR

Tel: Update Time:2024/11/08

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Baoji Guokang Healthchem co.,ltd

^1YR

Tel: Update Time:2024/11/15

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3-METHYL-5-(TRIFLUOROMETHYL)PYRAZOLE Low price high purity

Weifang Xingbei International Trade Co., Ltd

^1YR

Tel: Update Time:2024/11/15

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Wuhan Circle Star Chem-medical Technology Co.,Ltd

^1YR

Tel: Update Time:2024/11/15

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Dayang Chem (Hangzhou) Co., Ltd.

^1YR

Tel: Update Time:2024/06/17

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10. Related Questions

: How to Prepare 3-METHYL-5-(TRIFLUOROMETHYL)PYRAZOLE?Background and Overview Pyrazole compounds are widely used in the field of agricultural chemicals. The advantages of pyrazole compounds, such as easy synthesis, diverse molecular structures, good biol..

11. Realated Product Infomation