2-[1-(2,2-Difluoroethyl)-1H-pyrazol-5-yl]acetonitrile - CAS 1823789-71-4
Catalog: |
BB050669 |
Product Name: |
2-[1-(2,2-Difluoroethyl)-1H-pyrazol-5-yl]acetonitrile |
CAS: |
1823789-71-4 |
Synonyms: |
[1-(2,2-difluoroethyl)-1H-pyrazol-5-yl]acetonitrile; 1H-Pyrazole-5-acetonitrile, 1-(2,2-difluoroethyl)- |
IUPAC Name: | 2-[2-(2,2-difluoroethyl)pyrazol-3-yl]acetonitrile |
Molecular Weight: | 171.15 |
Molecular Formula: | C7H7F2N3 |
Canonical SMILES: | C1=C(N(N=C1)CC(F)F)CC#N |
InChI: | InChI=1S/C7H7F2N3/c8-7(9)5-12-6(1-3-10)2-4-11-12/h2,4,7H,1,5H2 |
InChI Key: | FUAFUTLNWBBFGK-UHFFFAOYSA-N |
Boiling Point: | 284.5±40.0°C (Predicted) |
Purity: | ≥95% |
Density: | 1.26±0.1 g/cm3 (Predicted) |
Complexity: | 186 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 171.06080356 |
Formal Charge: | 0 |
Heavy Atom Count: | 12 |
Hydrogen Bond Acceptor Count: | 4 |
Hydrogen Bond Donor Count: | 0 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 171.06080356 |
Rotatable Bond Count: | 3 |
Topological Polar Surface Area: | 41.6 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 0.7 |
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