5-Chloro-2-hydroxy-3-nitrophenyl benzoate - ≥95% , CAS No.194294-25-2

CAS: 194294-25-2 Cat. No.: C1237223 Molecular Weight: 293.67 PubChem CID: 11022744

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=C(C=C1)C(=O)OC2=CC(=CC(=C2O)[N+](=O)[O-])Cl
• IUPAC Name: (5-chloro-2-hydroxy-3-nitrophenyl) benzoate
• InChIKey: MFUOAENDVOLANZ-UHFFFAOYSA-N
• INCHI: 1S/C13H8ClNO5/c14-9-6-10(15(18)19)12(16)11(7-9)20-13(17)8-4-2-1-3-5-8/h1-7,16H
• Isomeric SMILES: C1=CC=C(C=C1)C(=O)OC2=CC(=CC(=C2O)[N+](=O)[O-])Cl
• PubChem CID: 11022744
• Molecular Weight: 293.67

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: Phenol esters Benzoic acid esters Nitrophenols Nitrobenzenes Phenoxy compounds P-chlorophenols Benzoyl derivatives Nitroaromatic compounds Chlorobenzenes Aryl chlorides Carboxylic acid esters Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Organooxygen compounds Hydrocarbon derivatives Organic oxides Organic salts Organochlorides Organonitrogen compounds Organic cations
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Depside backbone - Nitrophenol - Phenol ester - Benzoate ester - Nitrobenzene - Benzoic acid or derivatives - Phenoxy compound - 4-halophenol - 4-chlorophenol - Nitroaromatic compound - Benzoyl - Phenol - Chlorobenzene - Halobenzene - Benzenoid - Aryl halide - Aryl chloride - Monocyclic benzene moiety - 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 - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Organic salt - Organooxygen compound - Organonitrogen compound - Organochloride - 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: 293.660 g/mol
• XLogP3: 4.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 293.009 Da
• Monoisotopic Mass: 293.009 Da
• Topological Polar Surface Area: 92.400 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 366.000
• 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