3-[(4-Methylphenyl)thio]propionic acid - ≥97% , CAS No.13739-35-0

CAS: 13739-35-0 Cat. No.: M167127 Fórmula: C₁₀H₁₂O₂S Peso molecular: 196.27 Número EC: 237-311-8

GRADE & PURITY ≥97%

Synonyms

3-(4-methylphenyl)sulfanylpropanoic acid | 3-[(4-Methylphenyl)thio]propionic acid, 97% | NSC 64356 | MFCD00016462 | 3-p-tolylsulfanyl-propionic acid | HMS1399H20 | EN300-00047 | NCIOpen2_000016 | EINECS 237-311-8 | 3-(p-tolylthio)propanoic acid | Propanoi

Storage

Room temperature

Shipped In

Normal

Specifications

Sinónimos

3-(4-methylphenyl)sulfanylpropanoic acid | 3-[(4-Methylphenyl)thio]propionic acid, 97% | NSC 64356 | MFCD00016462 | 3-p-tolylsulfanyl-propionic acid | HMS1399H20 | EN300-00047 | NCIOpen2_000016 | EINECS 237-311-8 | 3-(p-tolylthio)propanoic acid | Propanoi

Especificaciones y pureza

≥97%

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥97%

Nombres e identificadores

Pubchem Sid

504755702

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/504755702

Sonrisas canónicas

CC1=CC=C(C=C1)SCCC(=O)O

IUPAC Name

3-(4-methylphenyl)sulfanylpropanoic acid

InChIKey

ZRYGVBRPRKRFHJ-UHFFFAOYSA-N

INCHI

1S/C10H12O2S/c1-8-2-4-9(5-3-8)13-7-6-10(11)12/h2-5H,6-7H2,1H3,(H,11,12)

Isómeros SMILES

CC1=CC=C(C=C1)SCCC(=O)O

WGK Alemania

3

Peso molecular

196.27

Reaxy-Rn

2329721

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2329721&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organosulfur compounds
    • Clase Thioethers
      • Subclass Aryl thioethers

• Kingdom: Organic compounds
• Superclass: Organosulfur compounds
• Clase: Thioethers
• Subclass: Aryl thioethers
• Intermediate Tree Nodes: Not available
• Direct Parent: Aryl thioethers
• Alternative Parents: Thiophenol ethers Toluenes Alkylarylthioethers Sulfenyl compounds Monocarboxylic acids and derivatives Carboxylic acids Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Aryl thioether - Thiophenol ether - Toluene - Alkylarylthioether - Monocyclic benzene moiety - Benzenoid - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Sulfenyl compound - Carbonyl group - Organic oxygen compound - Organooxygen compound - Organic oxide - Hydrocarbon derivative - Aromatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as aryl thioethers. These are organosulfur compounds containing a thioether group that is substituted by an aryl group.
• 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

Propiedades químicas y físicas

• Punto de fusión (°C): 67-71 °C
• Peso molecular: 196.270 g/mol
• XLogP3: 2.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 196.056 Da
• Monoisotopic Mass: 196.056 Da
• Topological Polar Surface Area: 62.600 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 162.000
• 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

Preguntas frecuentes

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 13739-35-0, the molecular formula is C10H12O2S, and the molecular weight is 196.27 g/mol. InChIKey ZRYGVBRPRKRFHJ-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.