4-Hydroxy-2,2,6,6-tetramethylpiperidine 1-Oxyl Benzoate Free Radical - ≥97%(GC) , CAS No.3225-26-1

CAS: 3225-26-1 Cat. No.: H157124 Molecular Weight: 276.36 Beilstein Registry Number: 1431260 EC Number: 807-702-3

GRADE & PURITY ≥97%(GC)

Synonyms

4-benzoyloxy-2,2,6,6-tetramethylpiperidine-1-oxyl | 4-Hydroxy-TEMPO benzoate, free radical, 97% | 4-Hydroxy-TEMPO-benzoat | SR-01000209976 | 4-Benzoyloxy-2,2,6,6-tetramethylpiperidinyloxyl | 4-Benzoyloxy-2,2,6,6-tetramethylpiperidine 1-Oxyl | 4-Hydroxy-TE

Storage

Room temperature

Shipped In

Normal

Overview

4-Hydroxy-TEMPO benzoate is a 4-substituted 2,2,6,6-tetramethylpiperidyl-1-oxy (TEMPO) derivative.

Specifications

Synonyms

4-benzoyloxy-2, 2, 6, 6-tetramethylpiperidine-1-oxyl | 4-Hydroxy-TEMPO benzoate, free radical, 97% | 4-Hydroxy-TEMPO-benzoat | SR-01000209976 | 4-Benzoyloxy-2, 2, 6, 6-tetramethylpiperidinyloxyl | 4-Benzoyloxy-2, 2, 6, 6-tetramethylpiperidine 1-Oxyl | 4-Hydroxy-TE

Specifications & Purity

≥97%(GC)

Storage

Room temperature

Shipped In

Normal

Purity

≥97%(GC)

Names and Identifiers

• Canonical Smiles: CC1(CC(CC(N1[O])(C)C)OC(=O)C2=CC=CC=C2)C
• InChIKey: MJEDTBDGYVATPI-UHFFFAOYSA-N
• INCHI: 1S/C16H22NO3/c1-15(2)10-13(11-16(3,4)17(15)19)20-14(18)12-8-6-5-7-9-12/h5-9,13H,10-11H2,1-4H3
• Isomeric SMILES: CC1(CC(CC(N1[O])(C)C)OC(=O)C2=CC=CC=C2)C
• WGK Germany: 3
• Molecular Weight: 276.36
• Beilstein: 1431260
• Reaxy-Rn: 13834921
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=13834921&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzoic acid esters
• Alternative Parents: Benzoyl derivatives Piperidines Carboxylic acid esters Monocarboxylic acids and derivatives Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Benzoate ester - Benzoyl - Piperidine - Carboxylic acid ester - Azacycle - Organoheterocyclic compound - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Hydrocarbon derivative - Organopnictogen compound - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Organic nitrogen compound - Organic oxide - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as benzoic acid esters. These are ester derivatives of benzoic acid.
• 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

• Melt Point(°C): 99-101 °C
• Molecular Weight: 276.350 g/mol
• XLogP3: 3.100
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 276.16 Da
• Monoisotopic Mass: 276.16 Da
• Topological Polar Surface Area: 30.500 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 341.000
• 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