4-Carboxy-2,6-dichlorophenylboronic acid - ≥95% , CAS No.1451392-97-4

CAS: 1451392-97-4 Cat. No.: C1034575 Molecular Weight: 234.830

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: B(C1=C(C=C(C=C1Cl)C(=O)O)Cl)(O)O
• IUPAC Name: 4-borono-3,5-dichlorobenzoic acid
• InChIKey: AAWMXCHCDYCQAL-UHFFFAOYSA-N
• INCHI: 1S/C7H5BCl2O4/c9-4-1-3(7(11)12)2-5(10)6(4)8(13)14/h1-2,13-14H,(H,11,12)
• Molecular Weight: 234.830

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: 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 Dichlorobenzenes Benzoyl derivatives Aryl chlorides Boronic acids Organic metalloid salts Carboxylic acids Organooxygen compounds Organometalloid compounds Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: 3,5-dichlorobenzoic acid - Halobenzoic acid - 3-halobenzoic acid - Halobenzoic acid or derivatives - 3-halobenzoic acid or derivatives - Benzoyl - 1,3-dichlorobenzene - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Boronic acid derivative - Boronic acid - Organic metalloid salt - Carboxylic acid derivative - Carboxylic acid - Organic oxide - Organic oxygen compound - Organooxygen compound - Hydrocarbon derivative - Organochloride - Organic metalloid moeity - Organohalogen compound - Aromatic homomonocyclic compound
• Description: 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

Chemical and Physical Properties

• Molecular Weight: 234.830 g/mol
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 233.966 Da
• Monoisotopic Mass: 233.966 Da
• Topological Polar Surface Area: 77.800 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 214.000
• 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

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