2-[2-Nitro-4-(trifluoromethyl)phenoxy]benzaldehyde , CAS No.20927-49-5

CAS: 20927-49-5 Cat. No.: N1307275 Molecular Weight: 311.21

Storage

Room temperature

Shipped In

Normal

Specifications

Storage

Room temperature

Shipped In

Normal

Names and Identifiers

• Canonical Smiles: C1=CC=C(C(=C1)C=O)OC2=C(C=C(C=C2)C(F)(F)F)[N+](=O)[O-]
• IUPAC Name: 2-[2-nitro-4-(trifluoromethyl)phenoxy]benzaldehyde
• InChIKey: ARYWIQAQYGRKJY-UHFFFAOYSA-N
• INCHI: 1S/C14H8F3NO4/c15-14(16,17)10-5-6-13(11(7-10)18(20)21)22-12-4-2-1-3-9(12)8-19/h1-8H
• Molecular Weight: 311.21

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: Diarylethers Trifluoromethylbenzenes Nitrobenzenes Benzaldehydes Phenoxy compounds Phenol ethers Benzoyl derivatives Nitroaromatic compounds Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Organofluorides Hydrocarbon derivatives Organonitrogen compounds Organopnictogen compounds Alkyl fluorides Organic oxides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Diphenylether - Diaryl ether - Trifluoromethylbenzene - Nitrobenzene - Benzaldehyde - Benzoyl - Phenoxy compound - Phenol ether - Nitroaromatic compound - Aryl-aldehyde - 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 - Ether - Organic oxoazanium - Organopnictogen compound - Organofluoride - Organonitrogen compound - Organohalogen compound - Alkyl halide - Organooxygen compound - Organic nitrogen compound - Alkyl fluoride - Hydrocarbon derivative - Aldehyde - Organic oxide - Organic oxygen 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: 311.210 g/mol
• XLogP3: 3.300
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 3
• Exact Mass: 311.041 Da
• Monoisotopic Mass: 311.041 Da
• Topological Polar Surface Area: 72.100 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 410.000
• 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