5-(2-(4-Chlorophenyl)hydrazono)-2,2-dimethyl-1,3-dioxane-4,6-dione , CAS No.81077-45-4

CAS: 81077-45-4 Cat. No.: C1228979 Molecular Weight: 282.68

Storage

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Shipped In

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Specifications

Storage

Room temperature

Shipped In

Normal

Names and Identifiers

• Canonical Smiles: CC1(OC(=O)C(=NNC2=CC=C(C=C2)Cl)C(=O)O1)C
• IUPAC Name: 5-[(4-chlorophenyl)hydrazinylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
• InChIKey: QAIDZUZUMRNZSA-UHFFFAOYSA-N
• INCHI: 1S/C12H11ClN2O4/c1-12(2)18-10(16)9(11(17)19-12)15-14-8-5-3-7(13)4-6-8/h3-6,14H,1-2H3
• Molecular Weight: 282.68

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Phenylhydrazines

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Phenylhydrazines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylhydrazines
• Alternative Parents: Ketals Chlorobenzenes Dicarboxylic acids and derivatives Aryl chlorides 1,3-dioxanes Lactones Carboxylic acid esters Oxacyclic compounds Hydrazones Organopnictogen compounds Organochlorides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenylhydrazine - Ketal - Chlorobenzene - Halobenzene - Meta-dioxane - Aryl chloride - Aryl halide - Dicarboxylic acid or derivatives - Carboxylic acid ester - Lactone - Acetal - Carboxylic acid derivative - Oxacycle - Organoheterocyclic compound - Hydrazone - Organic oxygen compound - Hydrocarbon derivative - Organic oxide - Organic nitrogen compound - Carbonyl group - Organopnictogen compound - Organooxygen compound - Organohalogen compound - Organochloride - Organonitrogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylhydrazines. These are compounds containing a phenylhydrazide moiety, which consists of a hydrazide substituent attached to a phenyl group.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Chemical and Physical Properties

• Molecular Weight: 282.680 g/mol
• XLogP3: 3.600
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 2
• Exact Mass: 282.041 Da
• Monoisotopic Mass: 282.041 Da
• Topological Polar Surface Area: 77.000 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 392.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1