1-Isopropyl-3-(trifluoromethyl)-1H-pyrazole-5-carbaldehyde - CAS 1855888-98-0
Catalog: |
BB050916 |
Product Name: |
1-Isopropyl-3-(trifluoromethyl)-1H-pyrazole-5-carbaldehyde |
CAS: |
1855888-98-0 |
Synonyms: |
1H-Pyrazole-5-carboxaldehyde, 1-(1-methylethyl)-3-(trifluoromethyl)- |
IUPAC Name: | 2-propan-2-yl-5-(trifluoromethyl)pyrazole-3-carbaldehyde |
Molecular Weight: | 206.16 |
Molecular Formula: | C8H9F3N2O |
Canonical SMILES: | CC(C)N1C(=CC(=N1)C(F)(F)F)C=O |
InChI: | InChI=1S/C8H9F3N2O/c1-5(2)13-6(4-14)3-7(12-13)8(9,10)11/h3-5H,1-2H3 |
InChI Key: | XCMNQIORLKLFRU-UHFFFAOYSA-N |
Boiling Point: | 231.6±35.0°C (Predicted) |
Purity: | ≥95% |
Density: | 1.30±0.1 g/cm3 (Predicted) |
Complexity: | 217 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 206.0666974 |
Formal Charge: | 0 |
Heavy Atom Count: | 14 |
Hydrogen Bond Acceptor Count: | 5 |
Hydrogen Bond Donor Count: | 0 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 206.0666974 |
Rotatable Bond Count: | 2 |
Topological Polar Surface Area: | 34.9 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 1.7 |
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