Sodium 2-chloro-6-fluorobenzoate - ≥97% , CAS No.1382106-10-6

CAS: 1382106-10-6 Cat. No.: S1009503 Molecular Weight: 196.54 EC Number: 822-853-5 PubChem CID: 118993408

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-])F.[Na+]
• IUPAC Name: sodium;2-chloro-6-fluorobenzoate
• InChIKey: ZNOVDLVECZLRQV-UHFFFAOYSA-M
• INCHI: 1S/C7H4ClFO2.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-])F.[Na+]
• PubChem CID: 118993408
• Molecular Weight: 196.54

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 Benzoic acids Benzoyl derivatives 1-carboxy-2-haloaromatic compounds Fluorobenzenes Chlorobenzenes Fatty acids and conjugates Vinylogous halides Carboxylic acid salts Organic metal halides Monocarboxylic acids and derivatives Organooxygen compounds Organofluorides Organochlorides Organic sodium salts Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Halobenzoic acid - 2-halobenzoic acid - 2-halobenzoic acid or derivatives - Benzoic acid - 1-carboxy-2-haloaromatic compound - Benzoyl - Halobenzene - Fluorobenzene - Chlorobenzene - Fatty acid - Vinylogous halide - Carboxylic acid salt - Organic metal halide - Organic alkali metal salt - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organic sodium salt - Organic salt - Organooxygen compound - Organofluoride - Organochloride - Organohalogen compound - 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: 196.540 g/mol
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 195.97 Da
• Monoisotopic Mass: 195.97 Da
• Topological Polar Surface Area: 40.100 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 167.000
• 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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