Benzoic acid, 5-(2,4-dichlorophenoxy)-2-nitro- - ≥98% , CAS No.53774-07-5

CAS: 53774-07-5 Cat. No.: B1026491 Molecular Weight: 328.100

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Specifications & Purity

≥98%

Storage

Room temperature

Purity

≥98%

Names and Identifiers

• Canonical Smiles: C1=CC(=C(C=C1OC2=C(C=C(C=C2)Cl)Cl)C(=O)O)[N+](=O)[O-]
• IUPAC Name: 5-(2,4-dichlorophenoxy)-2-nitrobenzoic acid
• InChIKey: IUSYSZLVZMUVDO-UHFFFAOYSA-N
• INCHI: 1S/C13H7Cl2NO5/c14-7-1-4-12(10(15)5-7)21-8-2-3-11(16(19)20)9(6-8)13(17)18/h1-6H,(H,17,18)
• Molecular Weight: 328.100

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Diphenylethers
• Intermediate Tree Nodes: Not available
• Direct Parent: Diphenylethers
• Alternative Parents: Nitrobenzoic acids and derivatives Diarylethers Benzoic acids Nitrobenzenes Phenoxy compounds Nitroaromatic compounds Dichlorobenzenes Benzoyl derivatives Phenol ethers Aryl chlorides Organic oxoazanium compounds Monocarboxylic acids and derivatives Propargyl-type 1,3-dipolar organic compounds Carboxylic acids Organonitrogen compounds Organochlorides Organic oxides Hydrocarbon derivatives Organopnictogen compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Diphenylether - Nitrobenzoate - Diaryl ether - Nitrobenzene - Benzoic acid or derivatives - Benzoic acid - Phenoxy compound - Phenol ether - 1,3-dichlorobenzene - Nitroaromatic compound - Benzoyl - Halobenzene - Chlorobenzene - Aryl chloride - Aryl halide - C-nitro compound - Organic 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 - Ether - Monocarboxylic acid or derivatives - Organic oxoazanium - Organopnictogen compound - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organochloride - Organic nitrogen compound - Organohalogen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as diphenylethers. These are aromatic compounds containing two benzene rings linked to each other through an ether group.
• 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: 328.100 g/mol
• XLogP3: 4.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 326.97 Da
• Monoisotopic Mass: 326.97 Da
• Topological Polar Surface Area: 92.400 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 403.000
• 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