2-Chloro-4-fluoro-5-sulfamoylbenzoic acid - ≥96% , CAS No.4793-24-2

CAS: 4793-24-2 Cat. No.: C170520 Molecular Weight: 253.64 EC Number: 625-588-1

GRADE & PURITY ≥96%

Synonyms

C75279 | DS-13089 | MFCD01321357 | SY316368 | AKOS000130881 | 2-CHLORO-4-FLUORO-5-SULFAMOYLBENZOICACID | DTXSID20401136 | 2-Chloro-4-fluoro-5-sulfamoylbenzoic acid, 96% | BP-12753 | 2-Chloro-4-fluoro-5-sulfamoylbenzoic acid | DDGOQDDPEWYVRD-UHFFFAOYSA-N |

Storage

Room temperature

Shipped In

Normal

Overview

2-Chloro-4-fluoro-5-sulfamoylbenzoic acid, also known as 5-(aminosulfonyl)-2-chloro-4-fluorobenzoic acid, is an aryl fluorinated building block employed in organic synthesis.

Specifications

Synonyms

C75279 | DS-13089 | MFCD01321357 | SY316368 | AKOS000130881 | 2-CHLORO-4-FLUORO-5-SULFAMOYLBENZOICACID | DTXSID20401136 | 2-Chloro-4-fluoro-5-sulfamoylbenzoic acid, 96% | BP-12753 | 2-Chloro-4-fluoro-5-sulfamoylbenzoic acid | DDGOQDDPEWYVRD-UHFFFAOYSA-N |

Specifications & Purity

≥96%

Storage

Room temperature

Shipped In

Normal

Purity

≥96%

Names and Identifiers

• Pubchem Sid: 504762932
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504762932
• Canonical Smiles: C1=C(C(=CC(=C1S(=O)(=O)N)F)Cl)C(=O)O
• IUPAC Name: 2-chloro-4-fluoro-5-sulfamoylbenzoic acid
• InChIKey: DDGOQDDPEWYVRD-UHFFFAOYSA-N
• INCHI: 1S/C7H5ClFNO4S/c8-4-2-5(9)6(15(10,13)14)1-3(4)7(11)12/h1-2H,(H,11,12)(H2,10,13,14)
• Isomeric SMILES: C1=C(C(=CC(=C1S(=O)(=O)N)F)Cl)C(=O)O
• WGK Germany: 3
• Molecular Weight: 253.64
• Reaxy-Rn: 2744199
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2744199&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzenesulfonamides
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzenesulfonamides
• Alternative Parents: 2-halobenzoic acids 4-halobenzoic acids Halobenzoic acids Benzenesulfonyl compounds Benzoic acids 1-carboxy-2-haloaromatic compounds Benzoyl derivatives Chlorobenzenes Fluorobenzenes Organosulfonamides Aryl chlorides Aryl fluorides Vinylogous halides Aminosulfonyl compounds Organochlorides Organofluorides Organooxygen compounds Organic oxides Organic nitrogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: 2-halobenzoic acid or derivatives - 4-halobenzoic acid or derivatives - Halobenzoic acid or derivatives - 2-halobenzoic acid - Benzenesulfonamide - 4-halobenzoic acid - Halobenzoic acid - Benzenesulfonyl group - Benzoic acid or derivatives - Benzoic acid - 1-carboxy-2-haloaromatic compound - Benzoyl - Halobenzene - Fluorobenzene - Chlorobenzene - Aryl halide - Aryl fluoride - Aryl chloride - Organosulfonic acid amide - Vinylogous halide - Aminosulfonyl compound - Sulfonyl - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Organosulfur compound - Organohalogen compound - Organochloride - Organofluoride - Organooxygen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as benzenesulfonamides. These are organic compounds containing a sulfonamide group that is S-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

• Melt Point(°C): 245-248°C
• Molecular Weight: 253.640 g/mol
• XLogP3: 0.700
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 2
• Exact Mass: 252.961 Da
• Monoisotopic Mass: 252.961 Da
• Topological Polar Surface Area: 106.000 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 354.000
• 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