4-(Hydroxymercury)benzoic acid sodium salt - ≥95%(Hg) , CAS No.138-85-2

CAS: 138-85-2 Cat. No.: H302793 Molecular Weight: 360.69 EC Number: 205-340-5 PubChem CID: 23667696

GRADE & PURITY ≥95%(Hg)

Synonyms

4-Hydroxymercuribenzoate | Sodium p-hydroxy mercury benzoate | PCMB

Storage

Room temperature

Shipped In

Normal

Overview

4-(Hydroxymercuri)benzoic acid is an organic mercurial compound that reacts via mercury-sulfur affinity with sulfhydryl groups in peptides, proteins and other molecules. PCMB may be used for the determination of sulfhydryl groups in proteins according to Boyer[1], by atomic absorption, and stopped-flow measurements, G. Castronuovo-Lepore et al. It may be used for specific applications such as probing the active site of an enzyme such as cytochrome C oxidase. 4-(Hydroxymercuri)benzoic acid appeared mistakenly as p-chloromercuriobenzoate [PCMB] in earlier literature.

Specifications

Synonyms

4-Hydroxymercuribenzoate | Sodium p-hydroxy mercury benzoate | PCMB

Specifications & Purity

≥95%(Hg)

Storage

Room temperature

Shipped In

Normal

Purity

≥95%(Hg)

Names and Identifiers

• Pubchem Sid: 504769546
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504769546
• Canonical Smiles: [Na+].O[Hg]c1ccc(cc1)C([O-])=O
• IUPAC Name: sodium;(4-carboxylatophenyl)mercury;hydrate
• InChIKey: BERBQUNVJGVZCX-UHFFFAOYSA-M
• INCHI: 1S/C7H5O2.Hg.Na.H2O/c8-7(9)6-4-2-1-3-5-6;;;/h2-5H,(H,8,9);;;1H2/q;;+1;/p-1
• Isomeric SMILES: C1=CC(=CC=C1C(=O)[O-])[Hg].O.[Na+]
• PubChem CID: 23667696
• Molecular Weight: 360.69

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives
        • Level5 Benzoic acids
          • Level6 Mercuribenzoic acids
            • Level7 4-Mercuribenzoic acids

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Benzoic acids - Mercuribenzoic acids
• Direct Parent: 4-Mercuribenzoic acids
• Alternative Parents: Benzoyl derivatives Metal aryls Aryl mercury compounds Carboxylic acid salts Organic transition metal salts Carboxylic acids Organooxygen compounds Organic sodium salts Organic oxides Hydrocarbon derivatives Organic cations
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: 4-mercuribenzoic acid - Benzoyl - Metal aryl - Aryl mercury compound - Carboxylic acid salt - Carboxylic acid derivative - Organic alkali metal salt - Organic transition metal salt - Carboxylic acid - Organic oxygen compound - Organic oxide - Organic salt - Organooxygen compound - Organometallic compound - Organomercurial-compound - Organic transition metal moeity - Organic sodium salt - Hydrocarbon derivative - Organic cation - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as 4-mercuribenzoic acids. These are benzoic acids containing a mercury atom attached to the 4-position of the benzene moiety.
• 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

• Melt Point(°C): ≥300 °C
• Molecular Weight: 361.700 g/mol
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 362.992 Da
• Monoisotopic Mass: 362.992 Da
• Topological Polar Surface Area: 41.100 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 135.000
• 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: 3

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