4-(Ethylthio)benzoic acid - ≥97% , CAS No.13205-49-7

CAS: 13205-49-7 Cat. No.: E166949 Formula: C₂H₅SC₆H₄CO₂H Peso molecolare: 182.24 Numero EC: 236-172-0

QUALITÀ & PUREZZA ≥97%

Synonyms

Z228030812 | EINECS 236-172-0 | SCHEMBL504032 | TS-02544 | 4-(Ethylthio)benzoic acid, 99% | NSC 138415 | AT20800 | LDYCQBKCUOVGDA-UHFFFAOYSA-N | J-006114 | NSC138415 | NSC-138415 | 4-(ETHYLTHIO)BENZOICACID | 4-(ethylsulfanyl)benzoic acid | 4-ethylsulfanyl

Storage

Room temperature

Shipped In

Normal

Specifiche

Sinonimi

Z228030812 | EINECS 236-172-0 | SCHEMBL504032 | TS-02544 | 4-(Ethylthio)benzoic acid, 99% | NSC 138415 | AT20800 | LDYCQBKCUOVGDA-UHFFFAOYSA-N | J-006114 | NSC138415 | NSC-138415 | 4-(ETHYLTHIO)BENZOICACID | 4-(ethylsulfanyl)benzoic acid | 4-ethylsulfanyl

Specifiche e purezza

≥97%

Condizioni di conservazione di stoccaggio

Room temperature

Spedito in

Normal

Purezza

≥97%

Nomi e identificatori

Pubchem Sid

504755661

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/504755661

Sorrisi canonici

CCSC1=CC=C(C=C1)C(=O)O

IUPAC Name

4-ethylsulfanylbenzoic acid

InChIKey

LDYCQBKCUOVGDA-UHFFFAOYSA-N

INCHI

1S/C9H10O2S/c1-2-12-8-5-3-7(4-6-8)9(10)11/h3-6H,2H2,1H3,(H,10,11)

Isomeri SMILES

CCSC1=CC=C(C=C1)C(=O)O

WGK Germania

3

Peso molecolare

182.24

Reaxy-Rn

2084037

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2084037&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 P-sulfanylbenzoic acids and derivatives
            • Level7 P-sulfanylbenzoic acids

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Sulfanylbenzoic acids and derivatives - P-sulfanylbenzoic acids and derivatives
• Direct Parent: P-sulfanylbenzoic acids
• Alternative Parents: Benzoic acids Thiophenol ethers Benzoyl derivatives Alkylarylthioethers Sulfenyl compounds Monocarboxylic acids and derivatives Carboxylic acids Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: P-sulfanylbenzoic acid - Benzoic acid - Aryl thioether - Benzoyl - Thiophenol ether - Alkylarylthioether - Thioether - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Sulfenyl compound - Hydrocarbon derivative - Organosulfur compound - Organooxygen compound - Organic oxide - Organic oxygen compound - Aromatic homomonocyclic compound
• Descrizione: This compound belongs to the class of organic compounds known as p-sulfanylbenzoic acids. These are benzoic acids which bear a sulfanyl group (R-SH) attached to the benzene ring at positions 1 and 4, 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

Proprietà chimiche e fisiche

• Punto di fusione (°C): 145-147°C
• Peso molecolare: 182.240 g/mol
• XLogP3: 3.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 182.04 Da
• Monoisotopic Mass: 182.04 Da
• Topological Polar Surface Area: 62.600 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 151.000
• 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