2，4-Dihydroxy-5-nitrobenzoicacid - ≥95% , CAS No.13722-96-8

CAS: 13722-96-8 Cat. No.: D728785 Molecular Weight: 199.12 PubChem CID: 16637915

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1=C(C(=CC(=C1[N+](=O)[O-])O)O)C(=O)O
• IUPAC Name: 2,4-dihydroxy-5-nitrobenzoic acid
• InChIKey: DVHFWKCHUQZGSF-UHFFFAOYSA-N
• INCHI: 1S/C7H5NO6/c9-5-2-6(10)4(8(13)14)1-3(5)7(11)12/h1-2,9-10H,(H,11,12)
• Isomeric SMILES: C1=C(C(=CC(=C1[N+](=O)[O-])O)O)C(=O)O
• PubChem CID: 16637915
• Molecular Weight: 199.12

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic nitrogen compounds
    • Class Organonitrogen compounds
      • Subclass Amines
        • Level5 Tertiary amines
          • Level6 Triarylamines

• Kingdom: Organic compounds
• Superclass: Organic nitrogen compounds
• Class: Organonitrogen compounds
• Subclass: Amines
• Intermediate Tree Nodes: Tertiary amines
• Direct Parent: Triarylamines
• Alternative Parents: Salicylic acids Nitro fatty acids Benzoic acids Nitroaromatic compounds Benzoyl derivatives 1-carboxy-2-haloaromatic compounds Short-chain hydroxy acids and derivatives Hydroxy fatty acids Branched fatty acids 1-hydroxy-2-unsubstituted benzenoids Unsaturated fatty acids Vinylogous acids Trialkylamines Amino acids Propargyl-type 1,3-dipolar organic compounds Monocarboxylic acids and derivatives Organopnictogen compounds Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Tertiary aromatic amine - Salicylic acid - Salicylic acid or derivatives - Hydroxybenzoic acid - Nitro fatty acid - Benzoic acid - Benzoic acid or derivatives - Nitroaromatic compound - 1-carboxy-2-haloaromatic compound - Benzoyl - 1-hydroxy-2-unsubstituted benzenoid - Short-chain hydroxy acid - Phenol - Hydroxy fatty acid - Branched fatty acid - Fatty acyl - Fatty acid - Benzenoid - Unsaturated fatty acid - Monocyclic benzene moiety - Vinylogous acid - Amino acid - Organic nitro compound - Tertiary aliphatic amine - Amino acid or derivatives - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as triarylamines. These are organic compounds containing a trialkylamine group, characterized by exactly three aryl groups bonded to the amino nitrogen.
• 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: 199.120 g/mol
• XLogP3: 1.700
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 1
• Exact Mass: 199.012 Da
• Monoisotopic Mass: 199.012 Da
• Topological Polar Surface Area: 124.000 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 249.000
• 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