Thimerosal - PharmPure™,BP,Ph.Eur. , CAS No.54-64-8

CAS: 54-64-8 Cat. No.: T485571 Formula: C₉H₉HgNaO₂S Molecular Weight: 404.81 Beilstein Registry Number: 8169555 EC Number: 200-210-4 PubChem CID: 16684434

GRADE & PURITY PharmPure™, BP, Ph.Eur.

Synonyms

Mercury-([o-carboxyphenyl]thio)ethyl sodium salt | Sodium ethylmercurithiosalicylate

Storage

Protected from light,Room temperature

Shipped In

FedEx DG Service

Specifications

Synonyms

Mercury-([o-carboxyphenyl]thio)ethyl sodium salt | Sodium ethylmercurithiosalicylate

Specifications & Purity

PharmPure™,BP,Ph.Eur.

Legal Information

免责声明: The product is not intended for use as a biocide under global biocide regulations. For antimicrobial applications under other legislations please check respective (local) laws.

Storage

Protected from light,Room temperature

Shipped In

FedEx DG Service

Grade

BP, Ph.Eur., PharmPure™

Names and Identifiers

Pubchem Sid

528774057

Canonical Smiles

CC[Hg]SC1=CC=CC=C1C(=O)[O-].[Na+]

IUPAC Name

sodium;(2-carboxylatophenyl)sulfanyl-ethylmercury

InChIKey

RTKIYNMVFMVABJ-UHFFFAOYSA-L

INCHI

1S/C7H6O2S.C2H5.Hg.Na/c8-7(9)5-3-1-2-4-6(5)10;1-2;;/h1-4,10H,(H,8,9);1H2,2H3;;/q;;2*+1/p-2

Isomeric SMILES

CC[Hg]SC1=CC=CC=C1C(=O)[O-].[Na+]

WGK Germany

3

PubChem CID

16684434

UN Number

2025

Packing Group

I

Molecular Weight

404.81

Beilstein

8169555

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives
        • Level5 Sulfanylbenzoic acids and derivatives
          • Level6 O-sulfanylbenzoic acids and derivatives
            • Level7 O-sulfanylbenzoic acids

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Sulfanylbenzoic acids and derivatives - O-sulfanylbenzoic acids and derivatives
• Direct Parent: O-sulfanylbenzoic acids
• Alternative Parents: Benzoic acids Benzoyl derivatives Monocarboxylic acids and derivatives Carboxylic acids Transition metal alkyls Organosulfur compounds Organooxygen compounds Organic salts Organic oxides Hydrocarbon derivatives Alkyl mercury compounds
• Molecular Framework: Not available
• Substituents: O-sulfanylbenzoic acid - Benzoic acid - Benzoyl - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Organic oxygen compound - Organosulfur compound - Organooxygen compound - Organometallic compound - Organomercurial-compound - Organic transition metal moeity - Organic salt - Alkyl mercury compound - Hydrocarbon derivative - Organic oxide - Transition metal alkyl - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as o-sulfanylbenzoic acids. These are benzoic acids which bear a sulfanyl group (R-SH) attached to the benzene ring at positions 1 and 2, respectively.
• External Descriptors: alkylmercury compound

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: 1000g/L
• Sensitivity: light & moisture sensitive
• Flash Point(°F): 482 °F
• Flash Point(°C): 250 °C
• Melt Point(°C): 234-237°C
• Molecular Weight: 404.820 g/mol
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 405.993 Da
• Monoisotopic Mass: 405.993 Da
• Topological Polar Surface Area: 65.400 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 180.000
• 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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