3-Mercaptobenzoic acid - ≥96% , CAS No.4869-59-4

CAS: 4869-59-4 Cat. No.: M101798 Formula: HSC₆H₄CO₂H Peso molecolare: 154.19 Numero EC: 610-432-7

GRADE & PURITY ≥96%

Synonyms

3-Mercaptobenzoic acid | 3-Mercapto-benzoic acid | J-512740 | 3-sulfanylbenzoic acid | MFCD00238636 | DTXSID10873222 | EN300-77911 | Benzoic acid, 3-mercapto- | SY013838 | AKOS005067426 | M2221 | 3-Mercapto Benzoic Acid | Z1201630948 | 3-carboxythiophenol

Storage

Argon charged,Room temperature

Shipped In

Normal

Specifications

Sinonimi

3-Mercaptobenzoic acid | 3-Mercapto-benzoic acid | J-512740 | 3-sulfanylbenzoic acid | MFCD00238636 | DTXSID10873222 | EN300-77911 | Benzoic acid, 3-mercapto- | SY013838 | AKOS005067426 | M2221 | 3-Mercapto Benzoic Acid | Z1201630948 | 3-carboxythiophenol

Specifiche e purezza

≥96%

Condizioni di conservazione di stoccaggio

Argon charged,Room temperature

Spedito in

Normal

Purezza

≥96%

Nomi e identificatori

Pubchem Sid

488186936

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/488186936

Sorrisi canonici

C1=CC(=CC(=C1)S)C(=O)O

IUPAC Name

3-sulfanylbenzoic acid

InChIKey

RSFDFESMVAIVKO-UHFFFAOYSA-N

INCHI

1S/C7H6O2S/c8-7(9)5-2-1-3-6(10)4-5/h1-4,10H,(H,8,9)

Isomeri SMILES

C1=CC(=CC(=C1)S)C(=O)O

WGK Germania

3

Numero UN

3335

Peso molecolare

154.19

Reaxy-Rn

2573678

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2573678&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Sulfanylbenzoic acids and derivatives - M-sulfanylbenzoic acids and derivatives
• Direct Parent: M-sulfanylbenzoic acids
• Alternative Parents: Benzoic acids Thiophenols Benzoyl derivatives Monocarboxylic acids and derivatives Carboxylic acids Thiols Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: M-sulfanylbenzoic acid - Benzoic acid - Thiophenol - Benzoyl - Arylthiol - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organosulfur compound - Organooxygen compound - Aromatic homomonocyclic compound
• Descrizione: This compound belongs to the class of organic compounds known as m-sulfanylbenzoic acids. These are benzoic acids which bear a sulfanyl group (R-SH) attached to the benzene ring at positions 1 and 3, 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

Meccanismi d'azione

Proprietà chimiche e fisiche

• Solubilità: Soluble in Alcohol,Ether
• Sensibilità: Air Sensitive
• Punto di fusione (°C): 144-147°C
• Peso molecolare: 154.190 g/mol
• XLogP3: 2.300
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 154.009 Da
• Monoisotopic Mass: 154.009 Da
• Topological Polar Surface Area: 38.300 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 136.000
• 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

Domande frequenti

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 under argon. It is supplied under an argon blanket; reseal under inert gas after each use.

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 4869-59-4, the molecular formula is C7H6O2S, and the molecular weight is 154.19 g/mol. InChIKey RSFDFESMVAIVKO-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.