2-(4-Chlorophenoxy)-5-nitrobenzaldehyde - ≥95% , CAS No.708254-50-6

CAS: 708254-50-6 Cat. No.: C1287308 Molecular Weight: 277.66 PubChem CID: 8714477

GRADE & PURITY ≥95%

Storage

Room temperature

Shipped In

Normal

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Shipped In

Normal

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1=CC(=CC=C1OC2=C(C=C(C=C2)[N+](=O)[O-])C=O)Cl
• IUPAC Name: 2-(4-chlorophenoxy)-5-nitrobenzaldehyde
• InChIKey: FDCAQRFRFKUGRT-UHFFFAOYSA-N
• INCHI: 1S/C13H8ClNO4/c14-10-1-4-12(5-2-10)19-13-6-3-11(15(17)18)7-9(13)8-16/h1-8H
• Isomeric SMILES: C1=CC(=CC=C1OC2=C(C=C(C=C2)[N+](=O)[O-])C=O)Cl
• PubChem CID: 8714477
• Molecular Weight: 277.66

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 Nitrobenzaldehydes Phenoxy compounds Phenol ethers Benzaldehydes Benzoyl derivatives Nitroaromatic compounds Chlorobenzenes Aryl chlorides Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Organonitrogen compounds Hydrocarbon derivatives Organic oxides Organic salts Organochlorides Organic cations
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Diphenylether - Nitrobenzaldehyde - Diaryl ether - Nitrobenzene - Phenoxy compound - Nitroaromatic compound - Benzaldehyde - Benzoyl - Phenol ether - Chlorobenzene - Halobenzene - Aryl-aldehyde - Aryl chloride - Aryl halide - Organic nitro compound - C-nitro compound - Organic 1,3-dipolar compound - Ether - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Organic oxoazanium - Organic oxygen compound - Organic nitrogen compound - Aldehyde - Organic salt - Hydrocarbon derivative - Organohalogen compound - Organic oxide - Organochloride - Organonitrogen compound - Organooxygen compound - Organic cation - 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: 277.660 g/mol
• XLogP3: 3.400
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 277.014 Da
• Monoisotopic Mass: 277.014 Da
• Topological Polar Surface Area: 72.100 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 325.000
• 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