5-[(3,4-Dichlorophenyl)methoxy]-2-methyl-1-benzofuran-3-carboxylic acid , CAS No.307552-41-6

CAS: 307552-41-6 Cat. No.: D1269432 Peso molecular: 351.2

Storage

Room temperature

Shipped In

Normal

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Nombres e identificadores

• Sonrisas canónicas: CC1=C(C2=C(O1)C=CC(=C2)OCC3=CC(=C(C=C3)Cl)Cl)C(=O)O
• IUPAC Name: 5-[(3,4-dichlorophenyl)methoxy]-2-methyl-1-benzofuran-3-carboxylic acid
• InChIKey: LWGTYKKMXXWBHL-UHFFFAOYSA-N
• INCHI: 1S/C17H12Cl2O4/c1-9-16(17(20)21)12-7-11(3-5-15(12)23-9)22-8-10-2-4-13(18)14(19)6-10/h2-7H,8H2,1H3,(H,20,21)
• Peso molecular: 351.2

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Benzofurans

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Benzofurans
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzofurans
• Alternative Parents: Furoic acids Furan-3-carboxylic acids Dichlorobenzenes Alkyl aryl ethers Aryl chlorides Heteroaromatic compounds Oxacyclic compounds Monocarboxylic acids and derivatives Carboxylic acids Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzofuran - Furoic acid or derivatives - Furan-3-carboxylic acid - Furan-3-carboxylic acid or derivatives - 1,2-dichlorobenzene - Furoic acid - Alkyl aryl ether - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Monocyclic benzene moiety - Benzenoid - Heteroaromatic compound - Furan - Oxacycle - Carboxylic acid derivative - Carboxylic acid - Ether - Monocarboxylic acid or derivatives - Organooxygen compound - Organic oxide - Organochloride - Organohalogen compound - Hydrocarbon derivative - Organic oxygen compound - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as benzofurans. These are organic compounds containing a benzene ring fused to a furan. Furan is a five-membered aromatic ring with four carbon atoms and one oxygen atom.
• 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: 351.200 g/mol
• XLogP3: 5.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 350.011 Da
• Monoisotopic Mass: 350.011 Da
• Topological Polar Surface Area: 59.700 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 433.000
• 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