![2-methyl-3-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]propanoic acid , CAS No.1005629-50-4](https://www.aladdinsci.com/media/catalog/product/placeholder/default/default_4.jpg)
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2-methyl-3-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]propanoic acid , CAS No.1005629-50-4
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Storage
Room temperature
Shipped In
Normal
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Why this grade
for sensitive chromatographic and analytical workflows requiring minimal baseline interference.
Storage & shipping
Room temperature Ships Normal Check lot-specific COA for exact specifications.
Quality documents
SDS, COA, datasheet, and spec sheet available for download. Lot-specific COA accessible via lot number lookup.
Literature proof
Cited in 0 peer-reviewed publications across chromatography, organic synthesis, and cross-coupling reactions.
Specifications
Storage
Room temperature
Shipped In
Normal
Names and Identifiers
| Canonical Smiles | CC1=CC(=NN1CC(C)C(=O)O)C(F)(F)F |
|---|---|
| IUPAC Name | 2-methyl-3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoic acid |
| InChIKey | XPHVOMAZLMVCFI-UHFFFAOYSA-N |
| INCHI | 1S/C9H11F3N2O2/c1-5(8(15)16)4-14-6(2)3-7(13-14)9(10,11)12/h3,5H,4H2,1-2H3,(H,15,16) |
| Isomeric SMILES | CC1=CC(=NN1CC(C)C(=O)O)C(F)(F)F |
| PubChem CID | 17024664 |
| Molecular Weight | 236.19 |
Documentation
📋 Safety Data Sheet (SDS)
Comprehensive hazard, handling, storage, and regulatory compliance document.
Download SDS →✅ Certificate of Analysis (COA)
Lot-specific quality data. Enter your lot number to retrieve the exact COA.
Look up COA →🔬 Specification Sheet
Full quality attributes and acceptance criteria for this grade.
View spec sheet →Advanced Data
3D Structure
Interactive Chemical Structure Model
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
C of A & Other Certificates(BSE/TSE, COO):
Analytical Chart:
Chemical and Physical Properties
| Molecular Weight | 236.190 g/mol |
|---|---|
| XLogP3 | 1.600 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 6 |
| Rotatable Bond Count | 3 |
| Exact Mass | 236.077 Da |
| Monoisotopic Mass | 236.077 Da |
| Topological Polar Surface Area | 55.100 Ų |
| Heavy Atom Count | 16 |
| Formal Charge | 0 |
| Complexity | 270.000 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 1 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| The total count of all stereochemical bonds | 0 |
| Covalently-Bonded Unit Count | 1 |
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