Methyl 1-(2,2-difluoroethyl)-3-nitro-1H-pyrazole-4-carboxylate - CAS 2101195-09-7
Catalog: |
BB051555 |
Product Name: |
Methyl 1-(2,2-difluoroethyl)-3-nitro-1H-pyrazole-4-carboxylate |
CAS: |
2101195-09-7 |
Synonyms: |
1H-Pyrazole-4-carboxylic acid, 1-(2,2-difluoroethyl)-3-nitro-, methyl ester |
IUPAC Name: | methyl 1-(2,2-difluoroethyl)-3-nitropyrazole-4-carboxylate |
Molecular Weight: | 235.15 |
Molecular Formula: | C7H7F2N3O4 |
Canonical SMILES: | COC(=O)C1=CN(N=C1[N+](=O)[O-])CC(F)F |
InChI: | InChI=1S/C7H7F2N3O4/c1-16-7(13)4-2-11(3-5(8)9)10-6(4)12(14)15/h2,5H,3H2,1H3 |
InChI Key: | CXOVHUVXFRYONN-UHFFFAOYSA-N |
Boiling Point: | 328.2±42.0°C at 760 mmHg |
Density: | 1.6±0.1 g/cm3 |
Complexity: | 283 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 235.04046204 |
Formal Charge: | 0 |
Heavy Atom Count: | 16 |
Hydrogen Bond Acceptor Count: | 7 |
Hydrogen Bond Donor Count: | 0 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 235.04046204 |
Rotatable Bond Count: | 4 |
Topological Polar Surface Area: | 89.9 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 1 |
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