3-(2,4-dichlorophenyl)-1-oxo-3,4-dihydro-1H-isochromene-4-carboxylic acid , CAS No.400751-70-4

CAS: 400751-70-4 Cat. No.: D1010113 Peso molecular: 337.2 PubChem CID: 2764534

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: C1=CC=C2C(=C1)C(C(OC2=O)C3=C(C=C(C=C3)Cl)Cl)C(=O)O
• IUPAC Name: 3-(2,4-dichlorophenyl)-1-oxo-3,4-dihydroisochromene-4-carboxylic acid
• InChIKey: BDWDJDAQUSMMIO-UHFFFAOYSA-N
• INCHI: 1S/C16H10Cl2O4/c17-8-5-6-11(12(18)7-8)14-13(15(19)20)9-3-1-2-4-10(9)16(21)22-14/h1-7,13-14H,(H,19,20)
• Isómeros SMILES: C1=CC=C2C(=C1)C(C(OC2=O)C3=C(C=C(C=C3)Cl)Cl)C(=O)O
• PubChem CID: 2764534
• Peso molecular: 337.2

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Benzopyrans
      • Subclass 2-benzopyrans

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Benzopyrans
• Subclass: 2-benzopyrans
• Intermediate Tree Nodes: Not available
• Direct Parent: 2-benzopyrans
• Alternative Parents: Dichlorobenzenes Dicarboxylic acids and derivatives Aryl chlorides Lactones Carboxylic acid esters Oxacyclic compounds Carboxylic acids Organochlorides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 2-benzopyran - 1,3-dichlorobenzene - Chlorobenzene - Halobenzene - Benzenoid - Aryl halide - Monocyclic benzene moiety - Aryl chloride - Dicarboxylic acid or derivatives - Lactone - Carboxylic acid ester - Oxacycle - Carboxylic acid derivative - Carboxylic acid - Hydrocarbon derivative - Organic oxygen compound - Organohalogen compound - Carbonyl group - Organochloride - Organooxygen compound - Organic oxide - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as 2-benzopyrans. These are organic aromatic compounds that 1-benzopyran, a bicyclic compound made up of a benzene ring fused to a pyran, so that the oxygen atom is at the 2-position.
• 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: 337.100 g/mol
• XLogP3: 3.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 335.996 Da
• Monoisotopic Mass: 335.996 Da
• Topological Polar Surface Area: 63.600 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 455.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 2
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1