4-(3,5-Dinitrophenoxy)benzoic acid , CAS No.168839-42-7

CAS: 168839-42-7 Cat. No.: D964673 PubChem CID: 14935014

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: C1=CC(=CC=C1C(=O)O)OC2=CC(=CC(=C2)[N+](=O)[O-])[N+](=O)[O-]
• IUPAC Name: 4-(3,5-dinitrophenoxy)benzoic acid
• InChIKey: ATFCAZVCTUZJIS-UHFFFAOYSA-N
• INCHI: 1S/C13H8N2O7/c16-13(17)8-1-3-11(4-2-8)22-12-6-9(14(18)19)5-10(7-12)15(20)21/h1-7H,(H,16,17)
• Isómeros SMILES: C1=CC(=CC=C1C(=O)O)OC2=CC(=CC(=C2)[N+](=O)[O-])[N+](=O)[O-]
• PubChem CID: 14935014

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Diphenylethers
• Intermediate Tree Nodes: Not available
• Direct Parent: Diphenylethers
• Alternative Parents: Diarylethers Nitrobenzenes Benzoic acids Phenoxy compounds Phenol ethers Nitroaromatic compounds Benzoyl derivatives Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Carboxylic acids Organonitrogen compounds Organic zwitterions Organic salts Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Diphenylether - Diaryl ether - Benzoic acid or derivatives - Benzoic acid - Nitrobenzene - Phenoxy compound - Benzoyl - Nitroaromatic compound - Phenol ether - Organic nitro compound - C-nitro compound - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Carboxylic acid derivative - Carboxylic acid - Ether - Organic oxoazanium - Organic oxide - Organic oxygen compound - Organonitrogen compound - Organooxygen compound - Organic nitrogen compound - Organic salt - Organic zwitterion - Hydrocarbon derivative - Aromatic homomonocyclic compound
• Descripción: 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

Propiedades químicas y físicas

• Peso molecular: 304.210 g/mol
• XLogP3: 2.600
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 3
• Exact Mass: 304.033 Da
• Monoisotopic Mass: 304.033 Da
• Topological Polar Surface Area: 138.000 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 415.000
• 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