4-Benzotriazol-1-ylmethyl-2,6-di-tert-butyl-phenol , CAS No.132980-39-3

CAS: 132980-39-3 Cat. No.: B936935 Molecular Weight: 337.500 EC Number: 119-503-2

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CC(C)(C)C1=CC(=CC(=C1O)C(C)(C)C)CN2C3=CC=CC=C3N=N2
• IUPAC Name: 4-(benzotriazol-1-ylmethyl)-2,6-ditert-butylphenol
• InChIKey: GWSPSHZOUXLFPN-UHFFFAOYSA-N
• INCHI: 1S/C21H27N3O/c1-20(2,3)15-11-14(12-16(19(15)25)21(4,5)6)13-24-18-10-8-7-9-17(18)22-23-24/h7-12,25H,13H2,1-6H3
• Molecular Weight: 337.500

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Benzotriazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Benzotriazoles
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzotriazoles
• Alternative Parents: Phenylpropanes Phenols Triazoles Heteroaromatic compounds Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzotriazole - Phenylpropane - Phenol - Monocyclic benzene moiety - Benzenoid - Azole - Triazole - 1,2,3-triazole - Heteroaromatic compound - Azacycle - Hydrocarbon derivative - Organopnictogen compound - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Organic oxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as benzotriazoles. These are organic compounds containing a benzene fused to a triazole ring (a five-membered ring with two carbon atoms and three nitrogen atoms).
• 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: 337.500 g/mol
• XLogP3: 5.900
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 337.215 Da
• Monoisotopic Mass: 337.215 Da
• Topological Polar Surface Area: 50.900 Ų
• Heavy Atom Count: 25
• Formal Charge: 0
• Complexity: 429.000
• 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