3-Bromo-1-ethyl-5-nitro-1H-pyrazole - CAS 2171315-38-9
Catalog: |
BB051363 |
Product Name: |
3-Bromo-1-ethyl-5-nitro-1H-pyrazole |
CAS: |
2171315-38-9 |
Synonyms: |
1H-Pyrazole, 3-bromo-1-ethyl-5-nitro- |
IUPAC Name: | 3-bromo-1-ethyl-5-nitropyrazole |
Molecular Weight: | 220.02 |
Molecular Formula: | C5H6BrN3O2 |
Canonical SMILES: | CCN1C(=CC(=N1)Br)[N+](=O)[O-] |
InChI: | InChI=1S/C5H6BrN3O2/c1-2-8-5(9(10)11)3-4(6)7-8/h3H,2H2,1H3 |
InChI Key: | UGYLDZRJKIEDKL-UHFFFAOYSA-N |
Boiling Point: | 300.6±22.0°C (Predicted) |
Purity: | ≥95% |
Density: | 1.88±0.1 g/cm3 (Predicted) |
Complexity: | 160 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 218.96434 |
Formal Charge: | 0 |
Heavy Atom Count: | 11 |
Hydrogen Bond Acceptor Count: | 3 |
Hydrogen Bond Donor Count: | 0 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 218.96434 |
Rotatable Bond Count: | 1 |
Topological Polar Surface Area: | 63.6 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 1.7 |
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