Sodium p-chlorobenzoate - ≥98% , CAS No.3686-66-6

CAS: 3686-66-6 Cat. No.: S1069968 Molecular Weight: 178.55 EC Number: 609-302-2 PubChem CID: 23691027

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Specifications & Purity

≥98%

Storage

Room temperature

Purity

≥98%

Names and Identifiers

• Canonical Smiles: C1=CC(=CC=C1C(=O)[O-])Cl.[Na+]
• IUPAC Name: sodium;4-chlorobenzoate
• InChIKey: GHMWZRWCBLXYBX-UHFFFAOYSA-M
• INCHI: 1S/C7H5ClO2.Na/c8-6-3-1-5(2-4-6)7(9)10;/h1-4H,(H,9,10);/q;+1/p-1
• Isomeric SMILES: C1=CC(=CC=C1C(=O)[O-])Cl.[Na+]
• PubChem CID: 23691027
• Molecular Weight: 178.55

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: 4-halobenzoic acids Benzoic acids Benzoyl derivatives Chlorobenzenes Aryl chlorides Carboxylic acid salts Organic metal halides Carboxylic acids Organooxygen compounds Organochlorides Organic sodium salts Organic oxides Hydrocarbon derivatives Organic cations
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Halobenzoic acid - 4-halobenzoic acid - 4-halobenzoic acid or derivatives - Benzoic acid - Benzoyl - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Carboxylic acid salt - Organic metal halide - Organic alkali metal salt - Carboxylic acid derivative - Carboxylic acid - Organic oxygen compound - Organic oxide - Organohalogen compound - Organochloride - Organooxygen compound - Organic salt - Organic sodium salt - Hydrocarbon derivative - 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: 178.550 g/mol
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 177.98 Da
• Monoisotopic Mass: 177.98 Da
• Topological Polar Surface Area: 40.100 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 132.000
• 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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