4-Ethylbenzenesulfonic acid - ≥95% , CAS No.98-69-1

CAS: 98-69-1 Cat. No.: E301009 Formula: C₈H₁₀O₃S Molecular Weight: 186.23 EC Number: 202-693-7

GRADE & PURITY ≥95%

Synonyms

Benzenesulfonic acid, p-ethyl- | UNII-XIG6VCJ1KC | EINECS 260-690-6 | 4-ETHYLBENZENESULFONIC ACID | DTXCID2026571 | SCHEMBL93796 | 4-Ethylbenzenesulfonicacid | 4-Ethylbenzenesulfonic'acid | AS-81433 | NCGC00166239-01 | 4-ethylbenzenesulonic acid | HSDB 53

Storage

Room temperature

Shipped In

Normal

Overview

Application：

4-Ethylbenzenesulfonic acid was used to dope high conducting polypyrrole thin films.

Specifications

Synonyms

Benzenesulfonic acid, p-ethyl- | UNII-XIG6VCJ1KC | EINECS 260-690-6 | 4-ETHYLBENZENESULFONIC ACID | DTXCID2026571 | SCHEMBL93796 | 4-Ethylbenzenesulfonicacid | 4-Ethylbenzenesulfonic'acid | AS-81433 | NCGC00166239-01 | 4-ethylbenzenesulonic acid | HSDB 53

Specifications & Purity

≥95%

Storage

Room temperature

Shipped In

Normal

Purity

≥95%

Names and Identifiers

Pubchem Sid

528759954

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/528759954

Canonical Smiles

CCC1=CC=C(C=C1)S(=O)(=O)O

IUPAC Name

4-ethylbenzenesulfonic acid

InChIKey

BRIXOPDYGQCZFO-UHFFFAOYSA-N

INCHI

1S/C8H10O3S/c1-2-7-3-5-8(6-4-7)12(9,10)11/h3-6H,2H2,1H3,(H,9,10,11)

Isomeric SMILES

CCC1=CC=C(C=C1)S(=O)(=O)O

WGK Germany

3

Molecular Weight

186.23

Reaxy-Rn

1945837

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1945837&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Benzenesulfonic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzenesulfonic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzenesulfonic acids and derivatives
• Alternative Parents: Benzenesulfonyl compounds 1-sulfo,2-unsubstituted aromatic compounds Sulfonyls Organosulfonic acids Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzenesulfonate - Benzenesulfonyl group - 1-sulfo,2-unsubstituted aromatic compound - Arylsulfonic acid or derivatives - Sulfonyl - Organosulfonic acid - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organosulfur compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as benzenesulfonic acids and derivatives. These are organic compounds containing a sulfonic acid or a derivative thereof that is linked to a benzene ring.
• 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

Chemical and Physical Properties

• x_refractive_index: 1.5331
• x_flash_point_drop_fahrenheit: 235.4 °F
• x_flash_point_drop_centigrade: 113 °C
• Molecular Weight: 186.230 g/mol
• XLogP3: 1.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 186.035 Da
• Monoisotopic Mass: 186.035 Da
• Topological Polar Surface Area: 62.800 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 219.000
• 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