3-Bromo-2-hydroxy-5-nitrobenzenecarboxylic acid - ≥95% , CAS No.57688-24-1

CAS: 57688-24-1 Cat. No.: B1058482 Molecular Weight: 262.02 PubChem CID: 3383097

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1=C(C=C(C(=C1C(=O)O)O)Br)[N+](=O)[O-]
• IUPAC Name: 3-bromo-2-hydroxy-5-nitrobenzoic acid
• InChIKey: GHJLCCLHTCSRCE-UHFFFAOYSA-N
• INCHI: 1S/C7H4BrNO5/c8-5-2-3(9(13)14)1-4(6(5)10)7(11)12/h1-2,10H,(H,11,12)
• Isomeric SMILES: C1=C(C=C(C(=C1C(=O)O)O)Br)[N+](=O)[O-]
• PubChem CID: 3383097
• Molecular Weight: 262.02

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: Salicylic acids 3-halobenzoic acids Halobenzoic acids Nitrophenols Benzoic acids Nitrobenzenes Benzoyl derivatives Nitroaromatic compounds O-bromophenols Bromobenzenes Aryl bromides Vinylogous acids Propargyl-type 1,3-dipolar organic compounds Carboxylic acids Organic oxoazanium compounds Organonitrogen compounds Organooxygen compounds Organic salts Organobromides Hydrocarbon derivatives Organic oxides Organic cations
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Nitrobenzoate - Salicylic acid or derivatives - Salicylic acid - 3-halobenzoic acid or derivatives - Halobenzoic acid or derivatives - Nitrophenol - 3-halobenzoic acid - Halobenzoic acid - Hydroxybenzoic acid - Nitrobenzene - Benzoic acid - Nitroaromatic compound - Benzoyl - 2-bromophenol - 2-halophenol - Phenol - Bromobenzene - Halobenzene - Aryl bromide - Aryl halide - Vinylogous acid - Organic nitro compound - C-nitro compound - Carboxylic acid derivative - Carboxylic acid - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Organic oxoazanium - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Organooxygen compound - Organonitrogen compound - Organobromide - Organic salt - Organohalogen compound - Organic cation - 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: 262.010 g/mol
• XLogP3: 2.200
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 1
• Exact Mass: 260.927 Da
• Monoisotopic Mass: 260.927 Da
• Topological Polar Surface Area: 103.000 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 253.000
• 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