2-(2-Chlorophenoxy)-4-methyl-1,3-thiazole-5-carboxylic acid - ≥97% , CAS No.1232801-51-2

CAS: 1232801-51-2 Cat. No.: C982000 PubChem CID: 51044402

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Specifications & Purity

≥97%

Storage

Room temperature

Purity

≥97%

Names and Identifiers

• Canonical Smiles: CC1=C(SC(=N1)OC2=CC=CC=C2Cl)C(=O)O
• IUPAC Name: 2-(2-chlorophenoxy)-4-methyl-1,3-thiazole-5-carboxylic acid
• InChIKey: JFTPBEZDYSGECQ-UHFFFAOYSA-N
• INCHI: 1S/C11H8ClNO3S/c1-6-9(10(14)15)17-11(13-6)16-8-5-3-2-4-7(8)12/h2-5H,1H3,(H,14,15)
• Isomeric SMILES: CC1=C(SC(=N1)OC2=CC=CC=C2Cl)C(=O)O
• PubChem CID: 51044402

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Class Organooxygen compounds
      • Subclass Ethers

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Class: Organooxygen compounds
• Subclass: Ethers
• Intermediate Tree Nodes: Not available
• Direct Parent: Diarylethers
• Alternative Parents: Thiazolecarboxylic acids and derivatives Phenoxy compounds Phenol ethers 2,4,5-trisubstituted thiazoles Chlorobenzenes Aryl chlorides Heteroaromatic compounds Carboxylic acids Azacyclic compounds Organonitrogen compounds Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Diaryl ether - 2,4,5-trisubstituted 1,3-thiazole - Phenoxy compound - Thiazolecarboxylic acid or derivatives - Phenol ether - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Monocyclic benzene moiety - Benzenoid - Heteroaromatic compound - Azole - Thiazole - Azacycle - Organoheterocyclic compound - Carboxylic acid derivative - Carboxylic acid - Organic oxide - Organic nitrogen compound - Hydrocarbon derivative - Organonitrogen compound - Organochloride - Organohalogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as diarylethers. These are organic compounds containing the dialkyl ether functional group, with the formula ROR', where R and R' are aryl 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

Chemical and Physical Properties

• Molecular Weight: 269.700 g/mol
• XLogP3: 3.700
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 268.991 Da
• Monoisotopic Mass: 268.991 Da
• Topological Polar Surface Area: 87.700 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 292.000
• 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