ethyl (2E)-chloro(phenylhydrazono)acetate - ≥98% , CAS No.28663-68-5

CAS: 28663-68-5 Cat. No.: E973189 Molecular Weight: 226.66 EC Number: 671-396-6 PubChem CID: 5708313

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Specifications & Purity

≥98%

Storage

Room temperature

Purity

≥98%

Names and Identifiers

• Canonical Smiles: CCOC(=O)C(=NNC1=CC=CC=C1)Cl
• IUPAC Name: ethyl (2Z)-2-chloro-2-(phenylhydrazinylidene)acetate
• InChIKey: LZCJYKSOIZQABU-LCYFTJDESA-N
• INCHI: 1S/C10H11ClN2O2/c1-2-15-10(14)9(11)13-12-8-6-4-3-5-7-8/h3-7,12H,2H2,1H3/b13-9-
• Isomeric SMILES: CCOC(=O)/C(=N/NC1=CC=CC=C1)/Cl
• PubChem CID: 5708313
• Molecular Weight: 226.66

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: Alpha-halocarboxylic acid derivatives Carboxylic acid esters Monocarboxylic acids and derivatives Hydrazones Organochlorides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Phenylhydrazine - Alpha-halocarboxylic acid derivative - Alpha-halocarboxylic acid or derivatives - Carboxylic acid ester - Carboxylic acid derivative - Hydrazone - Monocarboxylic acid or derivatives - Organochloride - Organohalogen compound - Organic oxygen compound - Organic oxide - Organic nitrogen compound - Carbonyl group - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - 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

• Melt Point(°C): 77-80°
• Molecular Weight: 226.660 g/mol
• XLogP3: 4.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 5
• Exact Mass: 226.051 Da
• Monoisotopic Mass: 226.051 Da
• Topological Polar Surface Area: 50.700 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 238.000
• 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