1-[1-(2,2-Difluoroethyl)-1H-pyrazol-3-yl]ethanone - CAS 1855688-22-0
Catalog: |
BB051095 |
Product Name: |
1-[1-(2,2-Difluoroethyl)-1H-pyrazol-3-yl]ethanone |
CAS: |
1855688-22-0 |
Synonyms: |
Ethanone, 1-[1-(2,2-difluoroethyl)-1H-pyrazol-3-yl]- |
IUPAC Name: | 1-[1-(2,2-difluoroethyl)pyrazol-3-yl]ethanone |
Molecular Weight: | 174.15 |
Molecular Formula: | C7H8F2N2O |
Canonical SMILES: | CC(=O)C1=NN(C=C1)CC(F)F |
InChI: | InChI=1S/C7H8F2N2O/c1-5(12)6-2-3-11(10-6)4-7(8)9/h2-3,7H,4H2,1H3 |
InChI Key: | LPNPEMBQMWBUQE-UHFFFAOYSA-N |
Boiling Point: | 248.5±40.0°C (Predicted) |
Purity: | ≥95% |
Density: | 1.29±0.1 g/cm3 (Predicted) |
Complexity: | 175 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 174.06046921 |
Formal Charge: | 0 |
Heavy Atom Count: | 12 |
Hydrogen Bond Acceptor Count: | 4 |
Hydrogen Bond Donor Count: | 0 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 174.06046921 |
Rotatable Bond Count: | 3 |
Topological Polar Surface Area: | 34.9 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 1 |
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