1-(2,2-Difluoroethyl)-1H-pyrazole-4,5-dicarboxylic acid - CAS 2054953-98-7
Catalog: |
BB051196 |
Product Name: |
1-(2,2-Difluoroethyl)-1H-pyrazole-4,5-dicarboxylic acid |
CAS: |
2054953-98-7 |
Synonyms: |
1H-Pyrazole-4,5-dicarboxylic acid, 1-(2,2-difluoroethyl)- |
IUPAC Name: | 2-(2,2-difluoroethyl)pyrazole-3,4-dicarboxylic acid |
Molecular Weight: | 220.13 |
Molecular Formula: | C7H6F2N2O4 |
Canonical SMILES: | C1=NN(C(=C1C(=O)O)C(=O)O)CC(F)F |
InChI: | InChI=1S/C7H6F2N2O4/c8-4(9)2-11-5(7(14)15)3(1-10-11)6(12)13/h1,4H,2H2,(H,12,13)(H,14,15) |
InChI Key: | NGOORUNOCAVXRK-UHFFFAOYSA-N |
Boiling Point: | 441.8±45.0°C at 760 mmHg |
Purity: | ≥95% |
Density: | 1.7±0.1 g/cm3 |
Complexity: | 274 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 220.029563 |
Formal Charge: | 0 |
Heavy Atom Count: | 15 |
Hydrogen Bond Acceptor Count: | 7 |
Hydrogen Bond Donor Count: | 2 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 220.029563 |
Rotatable Bond Count: | 4 |
Topological Polar Surface Area: | 92.4 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 0.4 |
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