Sodium 2,6-dichlorobenzoate - ≥97% , CAS No.10007-84-8

CAS: 10007-84-8 Cat. No.: S1061106 Molecular Weight: 212.99 PubChem CID: 23686931

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Specifications & Purity

≥97%

Storage

Room temperature

Purity

≥97%

Names and Identifiers

• Canonical Smiles: C1=CC(=C(C(=C1)Cl)C(=O)[O-])Cl.[Na+]
• IUPAC Name: sodium;2,6-dichlorobenzoate
• InChIKey: LZSRENODTOCXKJ-UHFFFAOYSA-M
• INCHI: 1S/C7H4Cl2O2.Na/c8-4-2-1-3-5(9)6(4)7(10)11;/h1-3H,(H,10,11);/q;+1/p-1
• Isomeric SMILES: C1=CC(=C(C(=C1)Cl)C(=O)[O-])Cl.[Na+]
• PubChem CID: 23686931
• Molecular Weight: 212.99

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 2-halobenzoic acids Dichlorobenzenes Benzoyl derivatives 1-carboxy-2-haloaromatic compounds Aryl chlorides Vinylogous halides Carboxylic acid salts Organic metal halides Organooxygen compounds Organochlorides Organic sodium salts Organic oxides Hydrocarbon derivatives Organic cations
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: 2,6-dichlorobenzoic acid - 2-halobenzoic acid or derivatives - Halobenzoic acid or derivatives - 2-halobenzoic acid - Halobenzoic acid - Benzoyl - 1,3-dichlorobenzene - 1-carboxy-2-haloaromatic compound - Chlorobenzene - Halobenzene - Aryl halide - Aryl chloride - Vinylogous halide - Carboxylic acid salt - Organic alkali metal salt - Carboxylic acid derivative - Carboxylic acid - Organic metal halide - Organic salt - Organic sodium salt - Organic oxide - Organohalogen compound - Organochloride - Organooxygen compound - Hydrocarbon derivative - Organic oxygen compound - Organic cation - 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: 212.990 g/mol
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 211.941 Da
• Monoisotopic Mass: 211.941 Da
• Topological Polar Surface Area: 40.100 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 155.000
• 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: 2

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