4-Hydroxy-3,5-dinitrobenzaldehyde - ≥95% , CAS No.52132-61-3

CAS: 52132-61-3 Cat. No.: H1063974 EC Number: 257-684-0 PubChem CID: 104091

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(=C1[N+](=O)[O-])O)[N+](=O)[O-])C=O
• IUPAC Name: 4-hydroxy-3,5-dinitrobenzaldehyde
• InChIKey: DFAVWLKOYKKDFX-UHFFFAOYSA-N
• INCHI: 1S/C7H4N2O6/c10-3-4-1-5(8(12)13)7(11)6(2-4)9(14)15/h1-3,11H
• Isomeric SMILES: C1=C(C=C(C(=C1[N+](=O)[O-])O)[N+](=O)[O-])C=O
• Alternate CAS: 52132-61-3
• PubChem CID: 104091

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Phenols
      • Subclass Nitrophenols

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Phenols
• Subclass: Nitrophenols
• Intermediate Tree Nodes: Not available
• Direct Parent: Dinitrophenols
• Alternative Parents: Nitrobenzaldehydes Hydroxybenzaldehydes Nitroaromatic compounds Benzoyl derivatives Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Dinitrophenol - Nitrobenzaldehyde - Nitrobenzene - Hydroxybenzaldehyde - Nitroaromatic compound - Benzaldehyde - Benzoyl - Aryl-aldehyde - Monocyclic benzene moiety - C-nitro compound - Organic nitro compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Organic oxoazanium - Organic 1,3-dipolar compound - Organic oxygen compound - Organooxygen compound - Organonitrogen compound - Aldehyde - Organopnictogen compound - Hydrocarbon derivative - Organic oxide - Organic nitrogen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as dinitrophenols. These are organic aromatic compounds containing a benzene that carries a single phenol group and exactly two nitro groups.
• 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: 212.120 g/mol
• XLogP3: 0.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 1
• Exact Mass: 212.007 Da
• Monoisotopic Mass: 212.007 Da
• Topological Polar Surface Area: 129.000 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 258.000
• 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