Acetic acid, chloro((4-methoxyphenyl)hydrazono)-, methyl ester , CAS No.70736-27-5

CAS: 70736-27-5 Cat. No.: A1247644 PubChem CID: 9577207

Storage

Room temperature

Shipped In

Normal

Specifications

Storage

Room temperature

Shipped In

Normal

Names and Identifiers

• Canonical Smiles: COC1=CC=C(C=C1)NN=C(C(=O)OC)Cl
• IUPAC Name: methyl (2Z)-2-chloro-2-[(4-methoxyphenyl)hydrazinylidene]acetate
• InChIKey: IPYYPYTUZHFTKC-LCYFTJDESA-N
• INCHI: 1S/C10H11ClN2O3/c1-15-8-5-3-7(4-6-8)12-13-9(11)10(14)16-2/h3-6,12H,1-2H3/b13-9-
• Isomeric SMILES: COC1=CC=C(C=C1)N/N=C(/C(=O)OC)\Cl
• PubChem CID: 9577207

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Aniline and substituted anilines
• Intermediate Tree Nodes: Not available
• Direct Parent: Methoxyanilines
• Alternative Parents: Phenylhydrazines Phenoxy compounds Methoxybenzenes Anisoles Alkyl aryl ethers Methyl esters Alpha-halocarboxylic acid derivatives Monocarboxylic acids and derivatives Hydrazones Organochlorides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Methoxyaniline - Phenoxy compound - Anisole - Methoxybenzene - Phenylhydrazine - Phenol ether - Alkyl aryl ether - Alpha-halocarboxylic acid derivative - Alpha-halocarboxylic acid or derivatives - Methyl ester - Carboxylic acid ester - Carboxylic acid derivative - Ether - Hydrazone - Monocarboxylic acid or derivatives - Organic oxide - Organic oxygen compound - Organooxygen compound - Organic nitrogen compound - Carbonyl group - Hydrocarbon derivative - Organohalogen compound - Organochloride - Organonitrogen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as methoxyanilines. These are organic compound containing an aniline group substituted at one or more positions by a methoxy 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: 242.660 g/mol
• XLogP3: 3.700
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 5
• Exact Mass: 242.046 Da
• Monoisotopic Mass: 242.046 Da
• Topological Polar Surface Area: 59.900 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 263.000
• 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