3-(3-(Trifluoromethyl)phenyl)-1,2,3-benzotriazin-4(3H)-imine - ≥90% , CAS No.477865-81-9

CAS: 477865-81-9 Cat. No.: T945791 Molecular Weight: 290.240

GRADE & PURITY ≥90%

Storage

Room temperature

Specifications

Specifications & Purity

≥90%

Storage

Room temperature

Purity

≥90%

Names and Identifiers

• Canonical Smiles: C1=CC=C2C(=C1)C(=N)N(N=N2)C3=CC=CC(=C3)C(F)(F)F
• IUPAC Name: 3-[3-(trifluoromethyl)phenyl]-1,2,3-benzotriazin-4-imine
• InChIKey: AUWXBXONGHYVQA-UHFFFAOYSA-N
• INCHI: 1S/C14H9F3N4/c15-14(16,17)9-4-3-5-10(8-9)21-13(18)11-6-1-2-7-12(11)19-20-21/h1-8,18H
• Molecular Weight: 290.240

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Benzo-1,2,3-triazines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Benzo-1,2,3-triazines
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzo-1,2,3-triazines
• Alternative Parents: Trifluoromethylbenzenes Imidolactams 1,2,3-triazines Heteroaromatic compounds Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organofluorides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzo-1,2,3-triazine - Trifluoromethylbenzene - Monocyclic benzene moiety - Triazine - Benzenoid - 1,2,3-triazine - Imidolactam - Heteroaromatic compound - Azacycle - Alkyl fluoride - Hydrocarbon derivative - Organopnictogen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Organic nitrogen compound - Alkyl halide - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as benzo-1,2,3-triazines. These are organic compounds containing a 1,2,3-triazine ring fused to a benzene ring.
• 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: 290.240 g/mol
• XLogP3: 4.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 1
• Exact Mass: 290.078 Da
• Monoisotopic Mass: 290.078 Da
• Topological Polar Surface Area: 51.800 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 434.000
• 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