2,2′-Dithiodibenzoic acid - ≥96% , CAS No.119-80-2

CAS: 119-80-2 Cat. No.: D111348 分子式: C₁₄H₁₀O₄S₂ 分子量: 306.36 Beilstein Registry Number: 2221810 EC番号: 204-352-8

GRADE & PURITY ≥96%

Synonyms

2,2'-Dithiodi(benzoic acid) | Benzoic acid, dithiobis- | dithiodibenzoic acid | J-004201 | Diphenyl disulfide-2,2'-dicarboxylic acid | Z62436286 | Diphenyldisulfide-2,2'-dicarboxylic acid | A804360 | DTXSID1059498 | NSC 5346 | 2,2 inverted exclamation mar

Storage

Room temperature

Shipped In

Normal

概要

2,2′-Dithiodibenzoic acid is an sulfhydryl modifying reagent.2,2′-Dithiodibenzoic acid on cocrystallization with imidazole or 4-methylimidazole affords bis(imidazolium) 2,2′-dithiodibenzoate and 4-methylimidazolium 2-[(2-carboxyphenyl)disulfanyl]benzoate organic salt, respectively.It also cocrystallizes with isonicotinohydrazide from methanol solution to afford the 1:2 cocrystal, 2,2′-dithiodibenzoic acid-isonicotinohydrazide

Specifications

同義語

2,2'-Dithiodi(benzoic acid) | Benzoic acid, dithiobis- | dithiodibenzoic acid | J-004201 | Diphenyl disulfide-2,2'-dicarboxylic acid | Z62436286 | Diphenyldisulfide-2,2'-dicarboxylic acid | A804360 | DTXSID1059498 | NSC 5346 | 2,2 inverted exclamation mar

仕様と純度

≥96%

保管条件

Room temperature

入荷

Normal

純度

≥96%

名前と識別子

パブケム・シド

504751668

パブケム・シド・ウル

https://pubchem.ncbi.nlm.nih.gov/substance/504751668

カノニカル・スマイル

C1=CC=C(C(=C1)C(=O)O)SSC2=CC=CC=C2C(=O)O

IUPAC Name

2-[(2-carboxyphenyl)disulfanyl]benzoic acid

InChIKey

LBEMXJWGHIEXRA-UHFFFAOYSA-N

INCHI

1S/C14H10O4S2/c15-13(16)9-5-1-3-7-11(9)19-20-12-8-4-2-6-10(12)14(17)18/h1-8H,(H,15,16)(H,17,18)

異性体SMILES

C1=CC=C(C(=C1)C(=O)O)SSC2=CC=CC=C2C(=O)O

WGKドイツ

3

RTECS

DG9660000

分子量

306.36

Beilstein

2221810

Reaxy-Rn

2221810

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2221810&ln=

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 Dicarboxylic acids and derivatives Organic disulfides Sulfenyl compounds Carboxylic acids Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: O-sulfanylbenzoic acid - Benzoic acid - Benzoyl - Dicarboxylic acid or derivatives - Organic disulfide - Sulfenyl compound - Carboxylic acid - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organosulfur compound - Organooxygen compound - 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: 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

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POLI Tchem DNA polymerase iota (116820 Activities)

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EHMT2 Tchem Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 (93046 Activities)

Discover Target: EHMT2

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関連ターゲット（非人間）

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作用メカニズム

化学的性質と物理的性質

• 融点（°C）: 287-290°C
• 分子量: 306.400 g/mol
• XLogP3: 3.100
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 5
• Exact Mass: 306.002 Da
• Monoisotopic Mass: 306.002 Da
• Topological Polar Surface Area: 125.000 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 327.000
• 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: 1

よくある質問

What is the purity of this product?

This product is supplied at ≥96% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at room temperature.

How is this product shipped?

This product ships under standard ambient conditions. No temperature-controlled packaging is required.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 119-80-2, the molecular formula is C14H10O4S2, and the molecular weight is 306.36 g/mol. InChIKey LBEMXJWGHIEXRA-UHFFFAOYSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.