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

CAS: 13739-35-0 Cat. No.: M167127 Formula: C₁₀H₁₂O₂S Peso molecolare: 196.27 Numero 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

Sinonimi

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

Specifiche e purezza

≥97%

Condizioni di conservazione di stoccaggio

Room temperature

Spedito in

Normal

Purezza

≥97%

Nomi e identificatori

• Pubchem Sid: 504755702
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504755702
• Sorrisi canonici: 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)
• Isomeri SMILES: CC1=CC=C(C=C1)SCCC(=O)O
• WGK Germania: 3
• Peso molecolare: 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
    • Classe Thioethers
      • Subclass Aryl thioethers

• Kingdom: Organic compounds
• Superclass: Organosulfur compounds
• Classe: 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
• Descrizione: 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

Proprietà chimiche e fisiche

• Punto di fusione (°C): 67-71 °C
• Peso molecolare: 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