4-Chloro-3-nitro-5-sulfamoylbenzoic acid - ≥95% , CAS No.22892-96-2

CAS: 22892-96-2 Cat. No.: C768529 Molecular Weight: 280.64 Beilstein Registry Number: 820150 EC Number: 245-310-9 PubChem CID: 89893

GRADE & PURITY ≥95%

Storage

Store at 2-8°C,Desiccated

Shipped In

Wet ice

Specifications

Specifications & Purity

≥95%

Storage

Store at 2-8°C, Desiccated

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1=C(C=C(C(=C1[N+](=O)[O-])Cl)S(=O)(=O)N)C(=O)O
• IUPAC Name: 4-chloro-3-nitro-5-sulfamoylbenzoic acid
• InChIKey: ACYLUAGCBGTEJF-UHFFFAOYSA-N
• INCHI: 1S/C7H5ClN2O6S/c8-6-4(10(13)14)1-3(7(11)12)2-5(6)17(9,15)16/h1-2H,(H,11,12)(H2,9,15,16)
• Isomeric SMILES: C1=C(C=C(C(=C1[N+](=O)[O-])Cl)S(=O)(=O)N)C(=O)O
• WGK Germany: 3
• PubChem CID: 89893
• Molecular Weight: 280.64
• Beilstein: 820150

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Nitrobenzoic acids and derivatives
• Alternative Parents: 4-halobenzoic acids Benzenesulfonamides Halobenzoic acids Benzenesulfonyl compounds Benzoic acids Nitrobenzenes Benzoyl derivatives Nitroaromatic compounds Chlorobenzenes Organosulfonamides Aryl chlorides Aminosulfonyl compounds Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Carboxylic acids Monocarboxylic acids and derivatives Organopnictogen compounds Organochlorides Organic oxides Organooxygen compounds Organonitrogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Nitrobenzoate - Benzenesulfonamide - Halobenzoic acid - 4-halobenzoic acid - Halobenzoic acid or derivatives - 4-halobenzoic acid or derivatives - Benzoic acid - Benzenesulfonyl group - Nitrobenzene - Nitroaromatic compound - Benzoyl - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Organosulfonic acid amide - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Sulfonyl - Aminosulfonyl compound - Organic nitro compound - C-nitro compound - Carboxylic acid derivative - Carboxylic acid - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Monocarboxylic acid or derivatives - Allyl-type 1,3-dipolar organic compound - Organic oxoazanium - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Organosulfur compound - Organooxygen compound - Organohalogen compound - Organochloride - Organonitrogen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as nitrobenzoic acids and derivatives. These are compounds containing a nitrobenzoic acid moiety, which consists of a benzene ring bearing both a carboxylic acid group and a nitro group on two different ring carbon atoms.
• 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

• Molecular Weight: 280.640 g/mol
• XLogP3: 0.500
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 2
• Exact Mass: 279.956 Da
• Monoisotopic Mass: 279.956 Da
• Topological Polar Surface Area: 152.000 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 427.000
• 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