5-[(2,4-dichloroanilino)methylene]-4-methoxy-2(5H)-furanone , CAS No.1164540-90-2

CAS: 1164540-90-2 Cat. No.: D1230775 Peso molecular: 286.11 PubChem CID: 3783419

Storage

Room temperature

Shipped In

Normal

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Nombres e identificadores

• Sonrisas canónicas: COC1=C(OC(=C1)O)C=NC2=C(C=C(C=C2)Cl)Cl
• IUPAC Name: 5-[(2,4-dichlorophenyl)iminomethyl]-4-methoxyfuran-2-ol
• InChIKey: HKRWJSRJNMAHDO-UHFFFAOYSA-N
• INCHI: 1S/C12H9Cl2NO3/c1-17-10-5-12(16)18-11(10)6-15-9-3-2-7(13)4-8(9)14/h2-6,16H,1H3
• Isómeros SMILES: COC1=C(OC(=C1)O)C=NC2=C(C=C(C=C2)Cl)Cl
• PubChem CID: 3783419
• Peso molecular: 286.11

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Benzene and substituted derivatives
      • Subclass Halobenzenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Halobenzenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Chlorobenzenes
• Alternative Parents: Alkyl aryl ethers Heteroaromatic compounds Furans Vinyl chlorides Propargyl-type 1,3-dipolar organic compounds Oxacyclic compounds Chloroalkenes Aldimines Organopnictogen compounds Organochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Chlorobenzene - Alkyl aryl ether - Heteroaromatic compound - Furan - Oxacycle - Chloroalkene - Haloalkene - Organoheterocyclic compound - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Vinyl halide - Vinyl chloride - Ether - Aldimine - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organochloride - Organohalogen compound - Imine - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as chlorobenzenes. These are compounds containing one or more chlorine atoms attached to a benzene moiety.
• 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

Propiedades químicas y físicas

• Peso molecular: 286.110 g/mol
• XLogP3: 3.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 284.996 Da
• Monoisotopic Mass: 284.996 Da
• Topological Polar Surface Area: 55.000 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 303.000
• 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