Methyl 2-(4-formyl-2-nitrophenoxy)benzoate , CAS No.886360-60-7

CAS: 886360-60-7 Cat. No.: M1318104 Molecular Weight: 301.26 PubChem CID: 2763846

Storage

Room temperature

Shipped In

Normal

Specifications

Storage

Room temperature

Shipped In

Normal

Names and Identifiers

• Canonical Smiles: COC(=O)C1=CC=CC=C1OC2=C(C=C(C=C2)C=O)[N+](=O)[O-]
• IUPAC Name: methyl 2-(4-formyl-2-nitrophenoxy)benzoate
• InChIKey: HZHQYQOTHWXLDR-UHFFFAOYSA-N
• INCHI: 1S/C15H11NO6/c1-21-15(18)11-4-2-3-5-13(11)22-14-7-6-10(9-17)8-12(14)16(19)20/h2-9H,1H3
• Isomeric SMILES: COC(=O)C1=CC=CC=C1OC2=C(C=C(C=C2)C=O)[N+](=O)[O-]
• PubChem CID: 2763846
• Molecular Weight: 301.26

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: Nitrobenzaldehydes Diarylethers Benzoic acid esters Phenoxy compounds Phenol ethers Benzaldehydes Benzoyl derivatives Nitroaromatic compounds Methyl esters Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Monocarboxylic acids and derivatives Hydrocarbon derivatives Organic oxides Organonitrogen compounds Organopnictogen compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Diphenylether - Diaryl ether - Nitrobenzaldehyde - Benzoate ester - Benzoic acid or derivatives - Nitrobenzene - Nitroaromatic compound - Phenoxy compound - Benzaldehyde - Benzoyl - Phenol ether - Aryl-aldehyde - Methyl ester - Organic nitro compound - Carboxylic acid ester - C-nitro compound - Carboxylic acid derivative - Organic 1,3-dipolar compound - Ether - Monocarboxylic acid or derivatives - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Organic oxoazanium - Aldehyde - Organopnictogen compound - Organic oxide - Organic nitrogen compound - Hydrocarbon derivative - Organic oxygen compound - Organonitrogen compound - Organooxygen 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: 301.250 g/mol
• XLogP3: 2.600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 5
• Exact Mass: 301.059 Da
• Monoisotopic Mass: 301.059 Da
• Topological Polar Surface Area: 98.400 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 421.000
• 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