4-Fluorophenyl 2-nitrobenzoate - ≥98% , CAS No.62433-22-1

CAS: 62433-22-1 Cat. No.: F948449 Molecular Weight: 279.22 PubChem CID: 26097883

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Specifications & Purity

≥98%

Storage

Room temperature

Purity

≥98%

Names and Identifiers

• Canonical Smiles: C1=CC=C(C(=C1)C(=O)OC2=CC=C(C=C2)F)[N+](=O)[O-]
• IUPAC Name: (4-fluorophenyl) 2-nitrobenzoate
• InChIKey: DKJRDVHPCGUKAS-UHFFFAOYSA-N
• INCHI: 1S/C13H8FNO4/c14-9-5-7-10(8-6-9)19-13(16)11-3-1-2-4-12(11)15(17)18/h1-8H
• Isomeric SMILES: C1=CC=C(C(=C1)C(=O)OC2=CC=C(C=C2)F)[N+](=O)[O-]
• PubChem CID: 26097883
• Molecular Weight: 279.22

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 Phenol esters Benzoic acid esters Nitrobenzenes Phenoxy compounds Benzoyl derivatives Nitroaromatic compounds Fluorobenzenes Aryl fluorides Carboxylic acid esters Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Organooxygen compounds Hydrocarbon derivatives Organic oxides Organic salts Organofluorides Organonitrogen compounds Organic cations
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Depside backbone - Nitrobenzoate - Phenol ester - Benzoate ester - Nitrobenzene - Benzoic acid or derivatives - Phenoxy compound - Nitroaromatic compound - Benzoyl - Fluorobenzene - Halobenzene - Aryl halide - Benzenoid - Aryl fluoride - Monocyclic benzene moiety - Carboxylic acid ester - C-nitro compound - 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 - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Organic salt - Organooxygen compound - Organonitrogen compound - Organofluoride - Hydrocarbon derivative - Organohalogen compound - Organic cation - 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: 261.200 g/mol
• XLogP3: 3.300
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 261.044 Da
• Monoisotopic Mass: 261.044 Da
• Topological Polar Surface Area: 72.100 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 336.000
• 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