1-(Difluoromethyl)-5-nitro-1H-pyrazole-3-carboxylic acid - CAS 1946823-84-2
Catalog: |
BB050967 |
Product Name: |
1-(Difluoromethyl)-5-nitro-1H-pyrazole-3-carboxylic acid |
CAS: |
1946823-84-2 |
Synonyms: |
1H-Pyrazole-3-carboxylic acid, 1-(difluoromethyl)-5-nitro- |
IUPAC Name: | 1-(difluoromethyl)-5-nitropyrazole-3-carboxylic acid |
Molecular Weight: | 207.09 |
Molecular Formula: | C5H3F2N3O4 |
Canonical SMILES: | C1=C(N(N=C1C(=O)O)C(F)F)[N+](=O)[O-] |
InChI: | InChI=1S/C5H3F2N3O4/c6-5(7)9-3(10(13)14)1-2(8-9)4(11)12/h1,5H,(H,11,12) |
InChI Key: | DERWUKGERQBNDX-UHFFFAOYSA-N |
Boiling Point: | 364.5±42.0°C (Predicted) |
Purity: | ≥95% |
Density: | 1.95±0.1 g/cm3 (Predicted) |
Complexity: | 256 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 207.00916191 |
Formal Charge: | 0 |
Heavy Atom Count: | 14 |
Hydrogen Bond Acceptor Count: | 7 |
Hydrogen Bond Donor Count: | 1 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 207.00916191 |
Rotatable Bond Count: | 2 |
Topological Polar Surface Area: | 101 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 1.1 |
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