Acetic acid, chloro((4-chlorophenyl)hydrazono)-, methyl ester , CAS No.62465-90-1

CAS: 62465-90-1 Cat. No.: A1253847 Molecular Weight: 247.07

Storage

Room temperature

Shipped In

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Specifications

Storage

Room temperature

Shipped In

Normal

Names and Identifiers

• Canonical Smiles: COC(=O)/C(=N/NC1=CC=C(C=C1)Cl)/Cl
• IUPAC Name: methyl (2Z)-2-chloro-2-[(4-chlorophenyl)hydrazinylidene]acetate
• InChIKey: WFLLLIXHIJPUCA-JYRVWZFOSA-N
• INCHI: 1S/C9H8Cl2N2O2/c1-15-9(14)8(11)13-12-7-4-2-6(10)3-5-7/h2-5,12H,1H3/b13-8-
• Molecular Weight: 247.07

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: Chlorobenzenes Aryl chlorides Methyl esters Alpha-halocarboxylic acid derivatives Monocarboxylic acids and derivatives Hydrazones Organochlorides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Phenylhydrazine - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Alpha-halocarboxylic acid derivative - Alpha-halocarboxylic acid or derivatives - Methyl ester - Carboxylic acid ester - Carboxylic acid derivative - Hydrazone - Monocarboxylic acid or derivatives - Organochloride - Organonitrogen compound - Organooxygen compound - Organic nitrogen compound - Carbonyl group - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organohalogen compound - Aromatic homomonocyclic 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: 247.070 g/mol
• XLogP3: 4.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 245.996 Da
• Monoisotopic Mass: 245.996 Da
• Topological Polar Surface Area: 50.700 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 250.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 1
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 1