Methyl thiosalicylate - ≥97% , CAS No.4892-02-8

CAS: 4892-02-8 Cat. No.: M101797 Summenformel: HSC₆H₄CO₂CH₃ Molekulargewicht: 168.21 Beilstein Registry Number: 10(4)280 EG-Nummer: 628-716-4

GRADE & PURITY ≥97%

Synonyms

2-carbmethoxy thiophenol | Methyl-o-mercaptobenzoate | MFCD00060678 | NSC30156 | NSC-30156 | AI3-26181 | SY025573 | FT-0671950 | InChI=1/C8H8O2S/c1-10-8(9)6-4-2-3-5-7(6)11/h2-5,11H,1H | Methyl 2-mercaptobenzoate | methyl 2-mercapto-benzoate | Methyl thios

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyme

2-carbmethoxy thiophenol | Methyl-o-mercaptobenzoate | MFCD00060678 | NSC30156 | NSC-30156 | AI3-26181 | SY025573 | FT-0671950 | InChI=1/C8H8O2S/c1-10-8(9)6-4-2-3-5-7(6)11/h2-5,11H,1H | Methyl 2-mercaptobenzoate | methyl 2-mercapto-benzoate | Methyl thios

Spezifikationen & Reinheit

≥97%

Storage

Room temperature

Verschickt in

Normal

Reinheit

≥97%

Namen und Kennungen

Pubchem Sid

488182662

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/488182662

Kanonisches Lächeln

COC(=O)C1=CC=CC=C1S

IUPAC Name

methyl 2-sulfanylbenzoate

InChIKey

BAQGCWNPCFABAY-UHFFFAOYSA-N

INCHI

1S/C8H8O2S/c1-10-8(9)6-4-2-3-5-7(6)11/h2-5,11H,1H3

Isomere SMILES

COC(=O)C1=CC=CC=C1S

WGK Deutschland

3

RTECS

DH3500000

Molekulargewicht

168.21

Beilstein

10(4)280

Reaxy-Rn

956859

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=956859&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Klasse Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives
        • Ebene5 Sulfanylbenzoic acids and derivatives
          • Ebene6 O-sulfanylbenzoic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Klasse: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Sulfanylbenzoic acids and derivatives
• Direct Parent: O-sulfanylbenzoic acids and derivatives
• Alternative Parents: Benzoic acid esters Thiophenols Benzoyl derivatives Methyl esters Monocarboxylic acids and derivatives Thiols Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: O-sulfanylbenzoic acid or derivatives - Benzoate ester - Thiophenol - Benzoyl - Methyl ester - Carboxylic acid ester - Arylthiol - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organosulfur compound - Organooxygen compound - Aromatic homomonocyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as o-sulfanylbenzoic acids and derivatives. These are benzoic acids (or derivatives) 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

Chemische und physikalische Eigenschaften

• Empfindlichkeit: Air sensitive.
• Brechungsindex: 1.591
• Flammpunkt (°F): 235.4 °F
• Flammpunkt (°C): > 110
• Siedepunkt (°C): 98-100°C/2mmHg
• Molekulargewicht: 168.210 g/mol
• XLogP3: 1.900
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 168.025 Da
• Monoisotopic Mass: 168.025 Da
• Topological Polar Surface Area: 27.300 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 147.000
• 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

Häufig gestellte Fragen

What is the purity of this product?

This product is supplied at ≥97% 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 4892-02-8, the molecular formula is C8H8O2S, and the molecular weight is 168.21 g/mol. InChIKey BAQGCWNPCFABAY-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.