2-Chloro-4-(methylsulfonyl)benzoic Acid - ≥98% , CAS No.53250-83-2

CAS: 53250-83-2 Cat. No.: C153824 Molecular Weight: 234.65 EC Number: 406-520-8

GRADE & PURITY ≥98%

Synonyms

Benzoic acid, 2-chloro-4-(methylsulfonyl)- | SR-01000645344-1 | SY006742 | FT-0611738 | 2-Chloro-4-methylsulfonylbenzoic acid | 2-chloro-4-methylsulfonyl-benzoic acid | 2-Chloro-4-(methylsulfonyl)benzoicacid | C2726 | 2-Chloro-4-(methylsulfonyl)benzoic ac

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

Benzoic acid, 2-chloro-4-(methylsulfonyl)- | SR-01000645344-1 | SY006742 | FT-0611738 | 2-Chloro-4-methylsulfonylbenzoic acid | 2-chloro-4-methylsulfonyl-benzoic acid | 2-Chloro-4-(methylsulfonyl)benzoicacid | C2726 | 2-Chloro-4-(methylsulfonyl)benzoic ac

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 488191309
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488191309
• Canonical Smiles: CS(=O)(=O)C1=CC(=C(C=C1)C(=O)O)Cl
• IUPAC Name: 2-chloro-4-methylsulfonylbenzoic acid
• InChIKey: CTTWSFIIFMWHLQ-UHFFFAOYSA-N
• INCHI: 1S/C8H7ClO4S/c1-14(12,13)5-2-3-6(8(10)11)7(9)4-5/h2-4H,1H3,(H,10,11)
• Isomeric SMILES: CS(=O)(=O)C1=CC(=C(C=C1)C(=O)O)Cl
• Molecular Weight: 234.65
• Reaxy-Rn: 2582958
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2582958&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives
        • Level5 Halobenzoic acids and derivatives
          • Level6 Halobenzoic acids

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Halobenzoic acids and derivatives
• Direct Parent: Halobenzoic acids
• Alternative Parents: 2-halobenzoic acids Benzoic acids Benzenesulfonyl compounds Benzoyl derivatives 1-carboxy-2-haloaromatic compounds Chlorobenzenes Aryl chlorides Vinylogous halides Sulfones Monocarboxylic acids and derivatives Organooxygen compounds Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Halobenzoic acid - 2-halobenzoic acid - 2-halobenzoic acid or derivatives - Benzenesulfonyl group - Benzoic acid - 1-carboxy-2-haloaromatic compound - Benzoyl - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Vinylogous halide - Sulfonyl - Sulfone - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Organooxygen compound - Organic oxygen compound - Organosulfur compound - Hydrocarbon derivative - Organochloride - Organic oxide - Organohalogen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as halobenzoic acids. These are benzoic acids carrying a halogen atom on the 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

• Melt Point(°C): 196 °C
• Molecular Weight: 234.660 g/mol
• XLogP3: 1.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 233.975 Da
• Monoisotopic Mass: 233.975 Da
• Topological Polar Surface Area: 79.800 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 319.000
• 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