3-[(2,4-dichlorophenyl)methoxy]thiophene-2-carboxylic Acid - ≥97% , CAS No.343376-05-6

CAS: 343376-05-6 Cat. No.: D1011746 Peso molecular: 303.16 PubChem CID: 2764221

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥97%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥97%

Nombres e identificadores

• Sonrisas canónicas: C1=CC(=C(C=C1Cl)Cl)COC2=C(SC=C2)C(=O)O
• IUPAC Name: 3-[(2,4-dichlorophenyl)methoxy]thiophene-2-carboxylic acid
• InChIKey: SVSXLWLNEZRAIY-UHFFFAOYSA-N
• INCHI: 1S/C12H8Cl2O3S/c13-8-2-1-7(9(14)5-8)6-17-10-3-4-18-11(10)12(15)16/h1-5H,6H2,(H,15,16)
• Isómeros SMILES: C1=CC(=C(C=C1Cl)Cl)COC2=C(SC=C2)C(=O)O
• PubChem CID: 2764221
• Peso molecular: 303.16

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Thiophenes
      • Subclass Thiophene carboxylic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Thiophenes
• Subclass: Thiophene carboxylic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Thiophene carboxylic acids
• Alternative Parents: Dichlorobenzenes Alkyl aryl ethers Aryl chlorides Heteroaromatic compounds Monocarboxylic acids and derivatives Carboxylic acids Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 1,3-dichlorobenzene - Thiophene carboxylic acid - Alkyl aryl ether - Chlorobenzene - Halobenzene - Aryl chloride - Monocyclic benzene moiety - Aryl halide - Benzenoid - Heteroaromatic compound - Monocarboxylic acid or derivatives - Ether - Carboxylic acid - Carboxylic acid derivative - Organic oxide - Organooxygen compound - Organochloride - Organohalogen compound - Organic oxygen compound - Hydrocarbon derivative - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as thiophene carboxylic acids. These are compounds containing a thiophene ring which bears a carboxylic acid 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

Propiedades químicas y físicas

• Peso molecular: 303.200 g/mol
• XLogP3: 4.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 301.957 Da
• Monoisotopic Mass: 301.957 Da
• Topological Polar Surface Area: 74.800 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