Sodium Hydrogen 4-Chlorophthalate (contains isomer and Phthalic Acid) - ≥70%(HPLC) , CAS No.56047-23-5

CAS: 56047-23-5 Cat. No.: S161400 Molecular Weight: 222.56 Beilstein Registry Number: 9(2)603 EC Number: 259-963-2 PubChem CID: 23687624

GRADE & PURITY ≥70%(HPLC)

Synonyms

PHTHALIC ACID, 4-CHLORO-, SODIUM SALT | sodium2-carboxy-4-chlorobenzoate | 1,2-Benzenedicarboxylic acid, 4-chloro-, monosodium salt | 1,2-Benzenedicarboxylic acid, 4-chloro-, sodium salt (1:1) | sodium 2-carboxy-4-chlorobenzoate | sodium;2-carboxy-4-chlor

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

PHTHALIC ACID, 4-CHLORO-, SODIUM SALT | sodium2-carboxy-4-chlorobenzoate | 1, 2-Benzenedicarboxylic acid, 4-chloro-, monosodium salt | 1, 2-Benzenedicarboxylic acid, 4-chloro-, sodium salt (1:1) | sodium 2-carboxy-4-chlorobenzoate | sodium;2-carboxy-4-chlor

Specifications & Purity

≥70%(HPLC)

Storage

Room temperature

Shipped In

Normal

Purity

≥70%(HPLC)

Names and Identifiers

• Pubchem Sid: 488200537
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488200537
• Canonical Smiles: C1=CC(=C(C=C1Cl)C(=O)O)C(=O)[O-].[Na+]
• IUPAC Name: sodium;2-carboxy-4-chlorobenzoate
• InChIKey: MWZMHSGEQHVWED-UHFFFAOYSA-M
• INCHI: 1S/C8H5ClO4.Na/c9-4-1-2-5(7(10)11)6(3-4)8(12)13;/h1-3H,(H,10,11)(H,12,13);/q;+1/p-1
• Isomeric SMILES: C1=CC(=C(C=C1Cl)C(=O)O)C(=O)[O-].[Na+]
• PubChem CID: 23687624
• Molecular Weight: 222.56
• Beilstein: 9(2)603
• Reaxy-Rn: 5784686

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 3-halobenzoic acids Benzoic acids Benzoyl derivatives Chlorobenzenes Dicarboxylic acids and derivatives Aryl chlorides Carboxylic acid salts Organic metal halides Carboxylic acids Organooxygen compounds Organochlorides Organic sodium salts Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Halobenzoic acid - 4-halobenzoic acid - 3-halobenzoic acid - 4-halobenzoic acid or derivatives - 3-halobenzoic acid or derivatives - Benzoic acid - Benzoyl - Halobenzene - Chlorobenzene - Aryl chloride - Dicarboxylic acid or derivatives - Aryl halide - Carboxylic acid salt - Carboxylic acid - Carboxylic acid derivative - Organic alkali metal salt - Organic metal halide - Organic oxygen compound - Organohalogen compound - Organochloride - Organooxygen compound - Organic salt - Organic sodium salt - Hydrocarbon derivative - Organic oxide - 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

• Solubility: Soluble in water
• Molecular Weight: 222.560 g/mol
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 221.97 Da
• Monoisotopic Mass: 221.97 Da
• Topological Polar Surface Area: 77.400 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 233.000
• 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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