1-(Difluoromethyl)-4-methyl-3-nitro-1H-pyrazole - CAS 2101197-06-0
Catalog: |
BB051561 |
Product Name: |
1-(Difluoromethyl)-4-methyl-3-nitro-1H-pyrazole |
CAS: |
2101197-06-0 |
Synonyms: |
1H-Pyrazole, 1-(difluoromethyl)-4-methyl-3-nitro- |
IUPAC Name: | 1-(difluoromethyl)-4-methyl-3-nitropyrazole |
Molecular Weight: | 177.11 |
Molecular Formula: | C5H5F2N3O2 |
Canonical SMILES: | CC1=CN(N=C1[N+](=O)[O-])C(F)F |
InChI: | InChI=1S/C5H5F2N3O2/c1-3-2-9(5(6)7)8-4(3)10(11)12/h2,5H,1H3 |
InChI Key: | JFZALGOUENIQEP-UHFFFAOYSA-N |
Boiling Point: | 225.5±40.0°C (Predicted) |
Purity: | ≥95% |
Density: | 1.60±0.1 g/cm3 (Predicted) |
Complexity: | 184 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 177.03498273 |
Formal Charge: | 0 |
Heavy Atom Count: | 12 |
Hydrogen Bond Acceptor Count: | 5 |
Hydrogen Bond Donor Count: | 0 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 177.03498273 |
Rotatable Bond Count: | 1 |
Topological Polar Surface Area: | 63.6 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 1.6 |
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