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

CAS: 54-64-8 Cat. No.: T774728 分子式: C₉H₉HgNaO₂S 分子量: 404.81 Beilstein Registry Number: 8169555 EC番号: 200-210-4 PubChem CID: 16684434

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

Storage

Protected from light,Room temperature

Shipped In

FedEx DG Service

Specifications

仕様と純度

PharmPure™,BP,Ph.Eur.

保管条件

Protected from light,Room temperature

入荷

FedEx DG Service

等級

BP, Ph.Eur., PharmPure™

名前と識別子

• カノニカル・スマイル: 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
• 異性体SMILES: CC[Hg]SC1=CC=CC=C1C(=O)[O-].[Na+]
• WGKドイツ: 3
• PubChem CID: 16684434
• UN番号: 2025
• 包装グループ: I
• 分子量: 404.81
• Beilstein: 8169555

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • 分類 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
• 分類: 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
• 説明: 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

化学的性質と物理的性質

• 溶解度: 1000g/L
• 感度: light & moisture sensitive
• 引火点（°F）: 482 °F
• 引火点（°C）: 250 °C
• 融点（°C）: 234-237°C
• 分子量: 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

XLogP3

参考文献

1. Tian Ye, Liu Zhaoying, Sun Mingna, Duan Jinsheng, Verheecke-Vaessen Carol, Du Daolin, Li Ming.  (2024)  Establishment, application and comparison of three immunoaffinity pretreatment techniques for mycotoxins systematically.  Journal of Food Measurement and Characterization,      [PMID:] [10.1007/s11694-024-02732-2]

2. Beijun Ang, Xinxin Xu, Liguang Xu, Liqiang Liu, Hua Kuang, Chuanlai Xu.  (2022)  Development of a colloidal gold strip assay for the detection of total homocysteine in serum samples.  ANALYST,  147  (19): (4348-4355).  [PMID:36040794] [10.1039/D2AN01105K]

3. Zhu Chao, Wang Huiqin, Ma Hongrui, Yang Yonglin, Li Fan.  (2020)  Tanning process promotes abiotic humification: separation and characterization of humic acid-like polymers complex.  ENVIRONMENTAL SCIENCE AND POLLUTION RESEARCH,  27  (33): (41437-41445).  [PMID:32683619] [10.1007/s11356-020-10111-9]

4. Xiaoping Wei, Ting Wu, Yali Yuan, Xionghui Ma, Jianping Li.  (2017)  Highly sensitive analysis of organometallic compounds based on molecularly imprinted electrochemical sensors.  Analytical Methods,  9  (11): (1771-1778).  [PMID:] [10.1039/C6AY03320B]