2-n-Octylbenzotriazole - ≥96% , CAS No.112642-69-0

CAS: 112642-69-0 Cat. No.: N159709 Peso molecular: 231.34

GRADE & PURITY ≥96%

Synonyms

2-Octyl-2H-benzo[d][1,2,3]triazole | 2-n-Octylbenzotriazole | DTXSID50402510 | WESNTVKWORZVQQ-UHFFFAOYSA-N | AKOS022174776 | AS-58251 | 2-Octyl-2H-benzotriazole | 2-octylbenzotriazole | MFCD00963848 | SCHEMBL14799694 | A894556 | T71605 | O0430 | 2-octyl-2

Storage

Room temperature

Shipped In

Normal

Specifications

Sinónimos

2-Octyl-2H-benzo[d][1, 2, 3]triazole | 2-n-Octylbenzotriazole | DTXSID50402510 | WESNTVKWORZVQQ-UHFFFAOYSA-N | AKOS022174776 | AS-58251 | 2-Octyl-2H-benzotriazole | 2-octylbenzotriazole | MFCD00963848 | SCHEMBL14799694 | A894556 | T71605 | O0430 | 2-octyl-2

Especificaciones y pureza

≥96%

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥96%

Nombres e identificadores

• Pubchem Sid: 488194837
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488194837
• Sonrisas canónicas: CCCCCCCCN1N=C2C=CC=CC2=N1
• IUPAC Name: 2-octylbenzotriazole
• InChIKey: WESNTVKWORZVQQ-UHFFFAOYSA-N
• INCHI: 1S/C14H21N3/c1-2-3-4-5-6-9-12-17-15-13-10-7-8-11-14(13)16-17/h7-8,10-11H,2-6,9,12H2,1H3
• Isómeros SMILES: CCCCCCCCN1N=C2C=CC=CC2=N1
• Peso molecular: 231.34
• Reaxy-Rn: 7292808
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=7292808&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Benzotriazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Benzotriazoles
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzotriazoles
• Alternative Parents: Benzenoids Triazoles Heteroaromatic compounds Azacyclic compounds Organonitrogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzotriazole - Benzenoid - Heteroaromatic compound - 1,2,3-triazole - Triazole - Azole - Azacycle - Organic nitrogen compound - Hydrocarbon derivative - Organonitrogen compound - Aromatic heteropolycyclic compound
• Descripción: 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

Propiedades químicas y físicas

• Índice de refracción: 1.53
• Punto de inflamación (°C): 167 °C
• Punto de ebullición (°C): 110°C/0.01mmHg(lit.)
• Peso molecular: 231.340 g/mol
• XLogP3: 5.300
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 7
• Exact Mass: 231.174 Da
• Monoisotopic Mass: 231.174 Da
• Topological Polar Surface Area: 30.700 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 194.000
• 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