2-[3'-Bromo[1,1'-biphenyl]-3-yl]-4,6-diphenyl-1,3,5-triazine - ≥98% , CAS No.1606981-69-4

CAS: 1606981-69-4 Cat. No.: B399760 Molecular Weight: 464.4 EC Number: 815-532-6

GRADE & PURITY ≥98%

Synonyms

2-(3'-Bromo-[1,1'-biphenyl]-3-yl)-4,6-diphenyl-1,3,5-triazine | 2-[3-(3-bromophenyl)phenyl]-4,6-diphenyl-1,3,5-triazine | 2-(3-Bromo-Biphenyl-3-yl)-4,6-Diphenyl-[1,3,5]Triazine

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

2-(3'-Bromo-[1, 1'-biphenyl]-3-yl)-4, 6-diphenyl-1, 3, 5-triazine | 2-[3-(3-bromophenyl)phenyl]-4, 6-diphenyl-1, 3, 5-triazine | 2-(3-Bromo-Biphenyl-3-yl)-4, 6-Diphenyl-[1, 3, 5]Triazine

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 488202484
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488202484
• Canonical Smiles: C1=CC=C(C=C1)C2=NC(=NC(=N2)C3=CC=CC(=C3)C4=CC(=CC=C4)Br)C5=CC=CC=C5
• IUPAC Name: 2-[3-(3-bromophenyl)phenyl]-4,6-diphenyl-1,3,5-triazine
• InChIKey: PLXPMZVMTNSXBA-UHFFFAOYSA-N
• INCHI: 1S/C27H18BrN3/c28-24-16-8-14-22(18-24)21-13-7-15-23(17-21)27-30-25(19-9-3-1-4-10-19)29-26(31-27)20-11-5-2-6-12-20/h1-18H
• Isomeric SMILES: C1=CC=C(C=C1)C2=NC(=NC(=N2)C3=CC=CC(=C3)C4=CC(=CC=C4)Br)C5=CC=CC=C5
• Molecular Weight: 464.4
• Reaxy-Rn: 30034334
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=30034334&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Biphenyls and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Brominated biphenyls
• Alternative Parents: Bromobenzenes Aryl bromides 1,3,5-triazines Heteroaromatic compounds Azacyclic compounds Organonitrogen compounds Organobromides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Brominated biphenyl - Bromobenzene - Halobenzene - Aryl bromide - Aryl halide - 1,3,5-triazine - Triazine - Heteroaromatic compound - Azacycle - Organoheterocyclic compound - Organonitrogen compound - Organic nitrogen compound - Hydrocarbon derivative - Organohalogen compound - Organobromide - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as brominated biphenyls. These are organic compounds containing a biphenyl moiety substituted at one or more positions by a bromine atom.
• 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): 204.0 to 208.0 °C
• Molecular Weight: 464.400 g/mol
• XLogP3: 7.300
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 463.068 Da
• Monoisotopic Mass: 463.068 Da
• Topological Polar Surface Area: 38.700 Ų
• Heavy Atom Count: 31
• Formal Charge: 0
• Complexity: 519.000
• 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