Sodium 2-chloro-4,5-difluorobenzoate - ≥98% , CAS No.1421761-16-1

CAS: 1421761-16-1 Cat. No.: S1014447 Molecular Weight: 214.53 EC Number: 824-721-2 PubChem CID: 72698630

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Specifications & Purity

≥98%

Storage

Room temperature

Purity

≥98%

Names and Identifiers

• Canonical Smiles: C1=C(C(=CC(=C1F)F)Cl)C(=O)[O-].[Na+]
• IUPAC Name: sodium;2-chloro-4,5-difluorobenzoate
• InChIKey: OJWUODWXTHYICS-UHFFFAOYSA-M
• INCHI: 1S/C7H3ClF2O2.Na/c8-4-2-6(10)5(9)1-3(4)7(11)12;/h1-2H,(H,11,12);/q;+1/p-1
• Isomeric SMILES: C1=C(C(=CC(=C1F)F)Cl)C(=O)[O-].[Na+]
• PubChem CID: 72698630
• Molecular Weight: 214.53

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Halobenzoic acids and derivatives
• Direct Parent: Halobenzoic acids
• Alternative Parents: 2-halobenzoic acids 3-halobenzoic acids 4-halobenzoic acids Benzoic acids 1-carboxy-2-haloaromatic compounds Benzoyl derivatives Chlorobenzenes Fluorobenzenes Aryl chlorides Aryl fluorides Vinylogous halides Carboxylic acid salts Organic metal halides Organic oxides Organic sodium salts Organooxygen compounds Organochlorides Organofluorides Hydrocarbon derivatives Organic cations
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: 2-halobenzoic acid or derivatives - 3-halobenzoic acid or derivatives - 4-halobenzoic acid or derivatives - 2-halobenzoic acid - 3-halobenzoic acid - 4-halobenzoic acid - Halobenzoic acid - Benzoic acid - 1-carboxy-2-haloaromatic compound - Benzoyl - Halobenzene - Chlorobenzene - Fluorobenzene - Aryl halide - Aryl fluoride - Aryl chloride - Vinylogous halide - Carboxylic acid salt - Organic metal halide - Organic alkali metal salt - Carboxylic acid derivative - Carboxylic acid - Organic salt - Organic oxide - Organic sodium salt - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - Organohalogen compound - Organochloride - Organofluoride - Organic cation - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as halobenzoic acids. These are benzoic acids carrying a halogen atom on the 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: 214.530 g/mol
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 213.961 Da
• Monoisotopic Mass: 213.961 Da
• Topological Polar Surface Area: 40.100 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 193.000
• 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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