2,5-Dichloro-4-methylbenzoic acid - ≥97% , CAS No.21460-88-8

CAS: 21460-88-8 Cat. No.: D1049717 Peso molecular: 205.03 PubChem CID: 30640

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: CC1=CC(=C(C=C1Cl)C(=O)O)Cl
• IUPAC Name: 2,5-dichloro-4-methylbenzoic acid
• InChIKey: KZEKKSQWQXNSBB-UHFFFAOYSA-N
• INCHI: 1S/C8H6Cl2O2/c1-4-2-7(10)5(8(11)12)3-6(4)9/h2-3H,1H3,(H,11,12)
• Isómeros SMILES: CC1=CC(=C(C=C1Cl)C(=O)O)Cl
• PubChem CID: 30640
• Peso molecular: 205.03

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives
        • Level5 Benzoic acids
          • Level6 Dichlorobenzoic acids

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Benzoic acids
• Direct Parent: Dichlorobenzoic acids
• Alternative Parents: Halobenzoic acids 3-halobenzoic acids 2-halobenzoic acids Dichlorobenzenes Benzoyl derivatives 1-carboxy-2-haloaromatic compounds Toluenes Aryl chlorides Vinylogous halides Monocarboxylic acids and derivatives Organooxygen compounds Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: 2,5-dichlorobenzoic acid - Halobenzoic acid - 3-halobenzoic acid - 2-halobenzoic acid - Halobenzoic acid or derivatives - 3-halobenzoic acid or derivatives - 2-halobenzoic acid or derivatives - Benzoyl - 1,4-dichlorobenzene - 1-carboxy-2-haloaromatic compound - Chlorobenzene - Halobenzene - Toluene - Aryl chloride - Aryl halide - Vinylogous halide - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Organochloride - Organohalogen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organooxygen compound - Aromatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as dichlorobenzoic acids. These are benzoic acids having two chlorine atoms attached to the carboxylated benzene ring.
• 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: 205.030 g/mol
• XLogP3: 3.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 203.974 Da
• Monoisotopic Mass: 203.974 Da
• Topological Polar Surface Area: 37.300 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 184.000
• 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