(p-Nitrobenzylidene)malonic Acid Diethyl Ester - CAS 22399-00-4
Catalog: |
BB058767 |
Product Name: |
(p-Nitrobenzylidene)malonic Acid Diethyl Ester |
CAS: |
22399-00-4 |
Synonyms: |
Diethyl (4-Nitrobenzylidene)malonate; Diethyl (p-Nitrobenzylidene)malonate;Diethyl 2-(4-Nitrobenzylidene)malonate; [(4-Nitrophenyl)methylene]propanedioic Acid Diethyl Ester; [(4-Nitrophenyl)methylene]propanedioic Acid Diethyl Ester; 2-[(4-Nitrophenyl)?methylene]-propanedioic Acid 1,3-Diethyl Ester |
IUPAC Name: | diethyl 2-[(4-nitrophenyl)methylidene]propanedioate |
Description: | (p-Nitrobenzylidene)malonic Acid Diethyl Ester is an potential intermediate in the preparation of fungicides that are derived from modification of Diethyl-2-benzylidenemalonate, and is potentially used for agricultural purposes. |
Molecular Weight: | 293.27 |
Molecular Formula: | C14H15NO6 |
Canonical SMILES: | CCOC(=O)C(=CC1=CC=C(C=C1)[N+](=O)[O-])C(=O)OCC |
InChI: | InChI=1S/C14H15NO6/c1-3-20-13(16)12(14(17)21-4-2)9-10-5-7-11(8-6-10)15(18)19/h5-9H,3-4H2,1-2H3 |
InChI Key: | KTTWLLFTDRIQEQ-UHFFFAOYSA-N |
Melting Point: | 91-92°C |
Solubility: | Chloroform (Slightly), Methanol (Slightly) |
Appearance: | White to Pale Yellow Solid |
Storage: | -20°C, Inert atmosphere |
References: | Sidhu, A., et al. Pesticide. Res. J., 21, 38 (2009). |
Complexity: | 398 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 293.0899372 |
Formal Charge: | 0 |
Heavy Atom Count: | 21 |
Hydrogen Bond Acceptor Count: | 6 |
Hydrogen Bond Donor Count: | 0 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 293.0899372 |
Rotatable Bond Count: | 7 |
Topological Polar Surface Area: | 98.4Ų |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 3 |
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