1,3-Benzenediol, 4-(5-chloro-2H-benzotriazol-2-yl)-, 1-benzoate - ≥95% , CAS No.169198-72-5

CAS: 169198-72-5 Cat. No.: B1334929 PubChem CID: 11382978

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1=CC=C(C=C1)C(=O)OC2=CC(=C(C=C2)N3N=C4C=CC(=CC4=N3)Cl)O
• IUPAC Name: [4-(5-chlorobenzotriazol-2-yl)-3-hydroxyphenyl] benzoate
• InChIKey: HWSDZRBDEVTBSM-UHFFFAOYSA-N
• INCHI: 1S/C19H12ClN3O3/c20-13-6-8-15-16(10-13)22-23(21-15)17-9-7-14(11-18(17)24)26-19(25)12-4-2-1-3-5-12/h1-11,24H
• Isomeric SMILES: C1=CC=C(C=C1)C(=O)OC2=CC(=C(C=C2)N3N=C4C=CC(=CC4=N3)Cl)O
• Alternate CAS: 169198-72-5
• PubChem CID: 11382978

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: Phenyl-1,2,3-triazoles Phenol esters Benzoic acid esters Benzotriazoles Phenoxy compounds Benzoyl derivatives 1-hydroxy-2-unsubstituted benzenoids 1-hydroxy-4-unsubstituted benzenoids Aryl chlorides Heteroaromatic compounds Carboxylic acid esters Azacyclic compounds Organooxygen compounds Hydrocarbon derivatives Organic oxides Organochlorides Organonitrogen compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Depside backbone - Phenyltriazole - Phenyl-1,2,3-triazole - Benzoate ester - Phenol ester - Benzoic acid or derivatives - Benzotriazole - Phenoxy compound - Benzoyl - Phenol - 1-hydroxy-4-unsubstituted benzenoid - 1-hydroxy-2-unsubstituted benzenoid - Benzenoid - Aryl halide - Monocyclic benzene moiety - Aryl chloride - Heteroaromatic compound - 1,2,3-triazole - Triazole - Azole - Carboxylic acid ester - Organoheterocyclic compound - Azacycle - Carboxylic acid derivative - Hydrocarbon derivative - Organohalogen compound - Organochloride - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - Organic oxygen compound - Organic oxide - Aromatic heteropolycyclic 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: 365.800 g/mol
• XLogP3: 5.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 4
• Exact Mass: 365.057 Da
• Monoisotopic Mass: 365.057 Da
• Topological Polar Surface Area: 77.200 Ų
• Heavy Atom Count: 26
• Formal Charge: 0
• Complexity: 502.000
• 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