3-[(2,4-Dichlorophenyl)methyl]-2,4-dihydroxybenzaldehyde , CAS No.338402-25-8

CAS: 338402-25-8 Cat. No.: D932933 Peso molecular: 297.14 PubChem CID: 3739213

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: C1=CC(=C(C=C1Cl)Cl)CC2=C(C=CC(=C2O)C=O)O
• IUPAC Name: 3-[(2,4-dichlorophenyl)methyl]-2,4-dihydroxybenzaldehyde
• InChIKey: IPSPQCYVIYGWQO-UHFFFAOYSA-N
• INCHI: 1S/C14H10Cl2O3/c15-10-3-1-8(12(16)6-10)5-11-13(18)4-2-9(7-17)14(11)19/h1-4,6-7,18-19H,5H2
• Isómeros SMILES: C1=CC(=C(C=C1Cl)Cl)CC2=C(C=CC(=C2O)C=O)O
• PubChem CID: 3739213
• Peso molecular: 297.14

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Diphenylmethanes
• Intermediate Tree Nodes: Not available
• Direct Parent: Diphenylmethanes
• Alternative Parents: Hydroxybenzaldehydes Resorcinols Dichlorobenzenes Benzoyl derivatives 1-hydroxy-4-unsubstituted benzenoids 1-hydroxy-2-unsubstituted benzenoids Aryl chlorides Vinylogous acids Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Diphenylmethane - Hydroxybenzaldehyde - Benzaldehyde - Benzoyl - Resorcinol - 1,3-dichlorobenzene - 1-hydroxy-4-unsubstituted benzenoid - 1-hydroxy-2-unsubstituted benzenoid - Aryl-aldehyde - Phenol - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Vinylogous acid - Organochloride - Organooxygen compound - Aldehyde - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organohalogen compound - Aromatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as diphenylmethanes. These are compounds containing a diphenylmethane moiety, which consists of a methane wherein two hydrogen atoms are replaced by two phenyl groups.
• 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: 297.100 g/mol
• XLogP3: 4.400
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 296.001 Da
• Monoisotopic Mass: 296.001 Da
• Topological Polar Surface Area: 57.500 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 313.000
• 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