3-[3-(Trifluoromethyl)-1H-pyrazol-1-yl]butanoic acid - CAS 1153329-93-1
Catalog: |
BB050920 |
Product Name: |
3-[3-(Trifluoromethyl)-1H-pyrazol-1-yl]butanoic acid |
CAS: |
1153329-93-1 |
Synonyms: |
1H-Pyrazole-1-propanoic acid, β-methyl-3-(trifluoromethyl)- |
IUPAC Name: | 3-[3-(trifluoromethyl)pyrazol-1-yl]butanoic acid |
Molecular Weight: | 222.16 |
Molecular Formula: | C8H9F3N2O2 |
Canonical SMILES: | CC(CC(=O)O)N1C=CC(=N1)C(F)(F)F |
InChI: | InChI=1S/C8H9F3N2O2/c1-5(4-7(14)15)13-3-2-6(12-13)8(9,10)11/h2-3,5H,4H2,1H3,(H,14,15) |
InChI Key: | OWRBXDUQRMCGBL-UHFFFAOYSA-N |
Boiling Point: | 305.4±42.0°C (Predicted) |
Purity: | ≥95% |
Density: | 1.42±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: | 1 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 222.06161202 |
Rotatable Bond Count: | 3 |
Topological Polar Surface Area: | 55.1 |
Undefined Atom Stereocenter Count: | 1 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 1 |
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