Methyl [1-methyl-3-(trifluoromethyl)-1H-pyrazol-5-yl]acetate - CAS 676343-21-8
Catalog: |
BB051281 |
Product Name: |
Methyl [1-methyl-3-(trifluoromethyl)-1H-pyrazol-5-yl]acetate |
CAS: |
676343-21-8 |
Synonyms: |
1H-Pyrazole-5-acetic acid, 1-methyl-3-(trifluoromethyl)-, methyl ester |
IUPAC Name: | methyl 2-[2-methyl-5-(trifluoromethyl)pyrazol-3-yl]acetate |
Molecular Weight: | 222.16 |
Molecular Formula: | C8H9F3N2O2 |
Canonical SMILES: | CN1C(=CC(=N1)C(F)(F)F)CC(=O)OC |
InChI: | InChI=1S/C8H9F3N2O2/c1-13-5(4-7(14)15-2)3-6(12-13)8(9,10)11/h3H,4H2,1-2H3 |
InChI Key: | PNBQCQVFODCFRR-UHFFFAOYSA-N |
Boiling Point: | 237.5±35.0°C (Predicted) |
Purity: | ≥95% |
Density: | 1.35±0.1 g/cm3 (Predicted) |
Complexity: | 245 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 222.06161202 |
Formal Charge: | 0 |
Heavy Atom Count: | 15 |
Hydrogen Bond Acceptor Count: | 6 |
Hydrogen Bond Donor Count: | 0 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 222.06161202 |
Rotatable Bond Count: | 3 |
Topological Polar Surface Area: | 44.1 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 1 |
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