2,4-Dicyanonitrobenzene - CAS 52054-41-8
Catalog: |
BB067964 |
Product Name: |
2,4-Dicyanonitrobenzene |
CAS: |
52054-41-8 |
Synonyms: |
4-Nitro-1,3-benzenedicarbonitrile; 4-Nitroisophthalonitrile |
IUPAC Name: | 4-nitrobenzene-1,3-dicarbonitrile |
Description: | 2,4-Dicyanonitrobenzene is a reagent used in various synthetic preparations. It is used in the synthesis of boron subphthalocyanines. |
Molecular Weight: | 173.13 |
Molecular Formula: | C8H3N3O2 |
Canonical SMILES: | C1=CC(=C(C=C1C#N)C#N)[N+](=O)[O-] |
InChI: | InChI=1S/C8H3N3O2/c9-4-6-1-2-8(11(12)13)7(3-6)5-10/h1-3H |
InChI Key: | WINJSPZPARNPQQ-UHFFFAOYSA-N |
References: | Geyer, M., et al. Synthesis, 1, 1139 (1996). |
Complexity: | 302 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 173.022526347 |
Formal Charge: | 0 |
Heavy Atom Count: | 13 |
Hydrogen Bond Acceptor Count: | 4 |
Hydrogen Bond Donor Count: | 0 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 173.022526347 |
Rotatable Bond Count: | 0 |
Topological Polar Surface Area: | 93.4Ų |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 0.7 |
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