3-Iodo-1-methyl-4-nitro-5-(trifluoromethyl)-1H-pyrazole - CAS 2054953-91-0
Catalog: |
BB051217 |
Product Name: |
3-Iodo-1-methyl-4-nitro-5-(trifluoromethyl)-1H-pyrazole |
CAS: |
2054953-91-0 |
Synonyms: |
1H-Pyrazole, 3-iodo-1-methyl-4-nitro-5-(trifluoromethyl)- |
IUPAC Name: | 3-iodo-1-methyl-4-nitro-5-(trifluoromethyl)pyrazole |
Molecular Weight: | 321.00 |
Molecular Formula: | C5H3F3IN3O2 |
Canonical SMILES: | CN1C(=C(C(=N1)I)[N+](=O)[O-])C(F)(F)F |
InChI: | InChI=1S/C5H3F3IN3O2/c1-11-3(5(6,7)8)2(12(13)14)4(9)10-11/h1H3 |
InChI Key: | CZCPJBHAGUOZJY-UHFFFAOYSA-N |
Boiling Point: | 320.7±42.0°C (Predicted) |
Purity: | ≥95% |
Density: | 2.35±0.1 g/cm3 (Predicted) |
Complexity: | 243 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 320.92221 |
Formal Charge: | 0 |
Heavy Atom Count: | 14 |
Hydrogen Bond Acceptor Count: | 6 |
Hydrogen Bond Donor Count: | 0 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 320.92221 |
Rotatable Bond Count: | 0 |
Topological Polar Surface Area: | 63.6 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 1.7 |
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