1-(2-Chloro-4-fluorobenzyl)-3-nitro-1H-1,2,4-triazole - CAS 676249-42-6
Catalog: |
BB049546 |
Product Name: |
1-(2-Chloro-4-fluorobenzyl)-3-nitro-1H-1,2,4-triazole |
CAS: |
676249-42-6 |
Synonyms: |
1-(2-Chloro-4-fluoro-benzyl)-3-nitro-1H-[1,2,4]-triazole |
IUPAC Name: | 1-[(2-chloro-4-fluorophenyl)methyl]-3-nitro-1,2,4-triazole |
Description: | 1-(2-Chloro-4-fluorobenzyl)-3-nitro-1H-1,2,4-triazole (CAS# 676249-42-6 ) is a useful research chemical. |
Molecular Weight: | 256.62 |
Molecular Formula: | C9H6ClFN4O2 |
Canonical SMILES: | C1=CC(=C(C=C1F)Cl)CN2C=NC(=N2)[N+](=O)[O-] |
InChI: | InChI=1S/C9H6ClFN4O2/c10-8-3-7(11)2-1-6(8)4-14-5-12-9(13-14)15(16)17/h1-3,5H,4H2 |
InChI Key: | GIFQUJUIHVNYAV-UHFFFAOYSA-N |
Boiling Point: | 460.2±55.0 °C (Predicted) |
Density: | 1.62±0.1 g/cm3(Predicted) |
Complexity: | 291 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 256.0163313 |
Formal Charge: | 0 |
Heavy Atom Count: | 17 |
Hydrogen Bond Acceptor Count: | 5 |
Hydrogen Bond Donor Count: | 0 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 256.0163313 |
Rotatable Bond Count: | 2 |
Topological Polar Surface Area: | 76.5 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 2.5 |
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