5-Hydroxybenzotriazole - ≥98% , CAS No.54013-40-0

CAS: 54013-40-0 Cat. No.: H1061232 Formula: C₆H₅N₃O Peso molecolare: 135.120

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Specifiche e purezza

≥98%

Condizioni di conservazione di stoccaggio

Room temperature

Purezza

≥98%

Nomi e identificatori

Sorrisi canonici

C1=CC2=NNN=C2C=C1O

IUPAC Name

2H-benzotriazol-5-ol

InChIKey

UVSNFZAOYHOOJO-UHFFFAOYSA-N

INCHI

1S/C6H5N3O/c10-4-1-2-5-6(3-4)8-9-7-5/h1-3,10H,(H,7,8,9)

Peso molecolare

135.120

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Classe Benzotriazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: Benzotriazoles
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzotriazoles
• Alternative Parents: 1-hydroxy-2-unsubstituted benzenoids Triazoles Heteroaromatic compounds Azacyclic compounds Organooxygen compounds Organonitrogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzotriazole - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Benzenoid - Heteroaromatic compound - 1,2,3-triazole - Triazole - Azole - Azacycle - Organic nitrogen compound - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Aromatic heteropolycyclic compound
• Descrizione: 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

Proprietà chimiche e fisiche

• Peso molecolare: 135.120 g/mol
• XLogP3: 0.700
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 0
• Exact Mass: 135.043 Da
• Monoisotopic Mass: 135.043 Da
• Topological Polar Surface Area: 61.800 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 130.000
• 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