(2-Chloro-1,3-thiazol-5-yl)methyl 3-chlorobenzoate , CAS No.672950-01-5

CAS: 672950-01-5 Cat. No.: C1261557 Peso molecular: 288.15 PubChem CID: 3724596

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: C1=CC(=CC(=C1)Cl)C(=O)OCC2=CN=C(S2)Cl
• IUPAC Name: (2-chloro-1,3-thiazol-5-yl)methyl 3-chlorobenzoate
• InChIKey: PELFHXGDUZRKCG-UHFFFAOYSA-N
• INCHI: 1S/C11H7Cl2NO2S/c12-8-3-1-2-7(4-8)10(15)16-6-9-5-14-11(13)17-9/h1-5H,6H2
• Isómeros SMILES: C1=CC(=CC(=C1)Cl)C(=O)OCC2=CN=C(S2)Cl
• PubChem CID: 3724596
• Peso molecular: 288.15

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzoic acid esters
• Alternative Parents: 3-halobenzoic acids and derivatives Benzoyl derivatives Chlorobenzenes 2,5-disubstituted thiazoles Aryl chlorides Heteroaromatic compounds Carboxylic acid esters Azacyclic compounds Organooxygen compounds Organonitrogen compounds Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Benzoate ester - Halobenzoic acid or derivatives - 3-halobenzoic acid or derivatives - Benzoyl - 2,5-disubstituted 1,3-thiazole - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Azole - Heteroaromatic compound - Thiazole - Carboxylic acid ester - Azacycle - Organoheterocyclic compound - Carboxylic acid derivative - Organooxygen compound - Organic oxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organonitrogen compound - Organochloride - Organohalogen compound - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as benzoic acid esters. These are ester derivatives of benzoic acid.
• 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: 288.100 g/mol
• XLogP3: 3.900
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 286.957 Da
• Monoisotopic Mass: 286.957 Da
• Topological Polar Surface Area: 67.400 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 280.000
• 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