3-[(4-chlorobenzyl)oxy]-2-thiophenecarboxylic acid - ≥95% , CAS No.339009-58-4

CAS: 339009-58-4 Cat. No.: T700614 Molecular Weight: 268.72 PubChem CID: 2764232

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1=CC(=CC=C1COC2=C(SC=C2)C(=O)O)Cl
• IUPAC Name: 3-[(4-chlorophenyl)methoxy]thiophene-2-carboxylic acid
• InChIKey: PYVFVAJZMRXLTE-UHFFFAOYSA-N
• INCHI: 1S/C12H9ClO3S/c13-9-3-1-8(2-4-9)7-16-10-5-6-17-11(10)12(14)15/h1-6H,7H2,(H,14,15)
• Isomeric SMILES: C1=CC(=CC=C1COC2=C(SC=C2)C(=O)O)Cl
• PubChem CID: 2764232
• Molecular Weight: 268.72

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Thiophenes
• Subclass: Thiophene carboxylic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Thiophene carboxylic acids
• Alternative Parents: Chlorobenzenes Alkyl aryl ethers Aryl chlorides Heteroaromatic compounds Monocarboxylic acids and derivatives Carboxylic acids Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Thiophene carboxylic acid - Alkyl aryl ether - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Benzenoid - Monocyclic benzene moiety - Heteroaromatic compound - Carboxylic acid derivative - Carboxylic acid - Ether - Monocarboxylic acid or derivatives - Organic oxygen compound - Organooxygen compound - Organochloride - Organic oxide - Organohalogen compound - Hydrocarbon derivative - Aromatic heteromonocyclic compound
• Description: 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

Chemical and Physical Properties

• Molecular Weight: 268.720 g/mol
• XLogP3: 3.600
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 267.996 Da
• Monoisotopic Mass: 267.996 Da
• Topological Polar Surface Area: 74.800 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 266.000
• 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