4-Nitrophenyl Salicylate - ≥98% , CAS No.17374-48-0

CAS: 17374-48-0 Cat. No.: N159728 Molecular Weight: 259.22 EC Number: 678-477-5

GRADE & PURITY ≥98%

Synonyms

4-NITROPHENYL 2-HYDROXYBENZOATE | 4-Nitrophenyl salicylate | SCHEMBL2823735 | XSTIAAYONYIWGB-UHFFFAOYSA-N | Salicylic Acid 4-Nitrophenyl Ester | Salicylsaure-p-nitrophenylester | (4-nitrophenyl) 2-hydroxybenzoate | DTXSID60342039 | p-Nitrophenyl salicylat

Storage

Room temperature,Desiccated,Cool

Shipped In

Normal

Specifications

Synonyms

4-NITROPHENYL 2-HYDROXYBENZOATE | 4-Nitrophenyl salicylate | SCHEMBL2823735 | XSTIAAYONYIWGB-UHFFFAOYSA-N | Salicylic Acid 4-Nitrophenyl Ester | Salicylsaure-p-nitrophenylester | (4-nitrophenyl) 2-hydroxybenzoate | DTXSID60342039 | p-Nitrophenyl salicylat

Specifications & Purity

≥98%

Storage

Room temperature, Desiccated, Cool

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Canonical Smiles: C1=CC=C(C(=C1)C(=O)OC2=CC=C(C=C2)[N+](=O)[O-])O
• IUPAC Name: (4-nitrophenyl) 2-hydroxybenzoate
• InChIKey: XSTIAAYONYIWGB-UHFFFAOYSA-N
• INCHI: 1S/C13H9NO5/c15-12-4-2-1-3-11(12)13(16)19-10-7-5-9(6-8-10)14(17)18/h1-8,15H
• Isomeric SMILES: C1=CC=C(C(=C1)C(=O)OC2=CC=C(C=C2)[N+](=O)[O-])O
• Molecular Weight: 259.22
• Reaxy-Rn: 2700945
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2700945&ln=

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: o-Hydroxybenzoic acid esters Salicylic acid and derivatives Phenol esters Nitrobenzenes Phenoxy compounds Benzoyl derivatives Nitroaromatic compounds 1-hydroxy-2-unsubstituted benzenoids 1-hydroxy-4-unsubstituted benzenoids Vinylogous acids Carboxylic acid esters Propargyl-type 1,3-dipolar organic compounds Monocarboxylic acids and derivatives Organic oxoazanium compounds Organopnictogen compounds Hydrocarbon derivatives Organonitrogen compounds Organic zwitterions Organooxygen compounds Organic oxides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Depside backbone - O-hydroxybenzoic acid ester - Phenol ester - Benzoate ester - Salicylic acid or derivatives - Nitrobenzene - Benzoic acid or derivatives - Phenoxy compound - Nitroaromatic compound - Benzoyl - 1-hydroxy-4-unsubstituted benzenoid - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Benzenoid - Monocyclic benzene moiety - Vinylogous acid - Carboxylic acid ester - C-nitro compound - Organic nitro compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Carboxylic acid derivative - Organic oxoazanium - Monocarboxylic acid or derivatives - Organic 1,3-dipolar compound - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - Organic zwitterion - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen 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: 259.209 g/mol
• XLogP3: 3.700
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 259.048 Da
• Monoisotopic Mass: 259.048 Da
• Topological Polar Surface Area: 92.400 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 332.000
• 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