Methyl 3-[(2-fluorobenzoyl)oxy]-4-nitrobenzenecarboxylate , CAS No.298217-78-4

CAS: 298217-78-4 Cat. No.: M937189 Molecular Weight: 319.24 PubChem CID: 677867

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: COC(=O)C1=CC(=C(C=C1)[N+](=O)[O-])OC(=O)C2=CC=CC=C2F
• IUPAC Name: methyl 3-(2-fluorobenzoyl)oxy-4-nitrobenzoate
• InChIKey: ZHVLNXXHEBJVBW-UHFFFAOYSA-N
• INCHI: 1S/C15H10FNO6/c1-22-14(18)9-6-7-12(17(20)21)13(8-9)23-15(19)10-4-2-3-5-11(10)16/h2-8H,1H3
• Isomeric SMILES: COC(=O)C1=CC(=C(C=C1)[N+](=O)[O-])OC(=O)C2=CC=CC=C2F
• PubChem CID: 677867
• Molecular Weight: 319.24

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Class Depsides and depsidones

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Class: Depsides and depsidones
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Depsides and depsidones
• Alternative Parents: Nitrobenzoic acids and derivatives 2-halobenzoic acids and derivatives Benzoic acid esters Phenol esters Nitrobenzenes Phenoxy compounds Benzoyl derivatives Nitroaromatic compounds Fluorobenzenes Dicarboxylic acids and derivatives Aryl fluorides Methyl esters Vinylogous halides Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Organic oxides Organofluorides Organonitrogen compounds Organooxygen compounds Hydrocarbon derivatives Organopnictogen compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Depside backbone - Nitrobenzoate - Phenol ester - 2-halobenzoic acid or derivatives - Halobenzoic acid or derivatives - Benzoate ester - Nitrobenzene - Benzoic acid or derivatives - Nitroaromatic compound - Benzoyl - Phenoxy compound - Halobenzene - Fluorobenzene - Aryl halide - Benzenoid - Monocyclic benzene moiety - Aryl fluoride - Dicarboxylic acid or derivatives - Vinylogous halide - Methyl ester - C-nitro compound - Carboxylic acid ester - Organic nitro compound - Organic 1,3-dipolar compound - Carboxylic acid derivative - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Organic oxoazanium - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organofluoride - Organic oxide - Organohalogen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as depsides and depsidones. These are polycyclic compounds that is either a polyphenolic compound composed of two or more monocyclic aromatic units linked by an ester bond (depside), or a compound containing the depsidone structure (depsidone).
• 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: 319.240 g/mol
• XLogP3: 3.100
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 5
• Exact Mass: 319.049 Da
• Monoisotopic Mass: 319.049 Da
• Topological Polar Surface Area: 98.400 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 465.000
• 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