2-(3-Bromophenyl)triphenylene - ≥98% , CAS No.1313514-53-2

CAS: 1313514-53-2 Cat. No.: B152320 Summenformel: C₂₄H₁₅Br Molekulargewicht: 383.29

GRADE & PURITY ≥98%

Storage

Room temperature

Shipped In

Normal

Specifications

Spezifikationen & Reinheit

≥98%

Storage

Room temperature

Verschickt in

Normal

Reinheit

≥98%

Namen und Kennungen

• Pubchem Sid: 488201925
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488201925
• Kanonisches Lächeln: C1=CC=C2C(=C1)C3=C(C=C(C=C3)C4=CC(=CC=C4)Br)C5=CC=CC=C25
• IUPAC Name: 2-(3-bromophenyl)triphenylene
• InChIKey: KWXFBIBEVROWEF-UHFFFAOYSA-N
• INCHI: 1S/C24H15Br/c25-18-7-5-6-16(14-18)17-12-13-23-21-10-2-1-8-19(21)20-9-3-4-11-22(20)24(23)15-17/h1-15H
• Isomere SMILES: C1=CC=C2C(=C1)C3=C(C=C(C=C3)C4=CC(=CC=C4)Br)C5=CC=CC=C25
• Molekulargewicht: 383.29
• Reaxy-Rn: 20481398
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=20481398&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Klasse Phenanthrenes and derivatives
      • Subclass Triphenylenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Klasse: Phenanthrenes and derivatives
• Subclass: Triphenylenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Triphenylenes
• Alternative Parents: Phenylnaphthalenes Bromobenzenes Aryl bromides Organobromides Hydrocarbon derivatives
• Molecular Framework: Aromatic homopolycyclic compounds
• Substituents: Triphenylene - Phenylnaphthalene - Naphthalene - Halobenzene - Bromobenzene - Monocyclic benzene moiety - Aryl halide - Aryl bromide - Hydrocarbon derivative - Organobromide - Organohalogen compound - Aromatic homopolycyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as triphenylenes. These are compounds containing a triphenylene moiety, which consists of four fused benzene rings forming a 9,10-benzo[l]phenanthrene.
• 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

Chemische und physikalische Eigenschaften

• Schmelzpunkt (°C): 147-151°C
• Molekulargewicht: 383.300 g/mol
• XLogP3: 7.200
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 0
• Rotatable Bond Count: 1
• Exact Mass: 382.036 Da
• Monoisotopic Mass: 382.036 Da
• Topological Polar Surface Area: 0.000 Ų
• Heavy Atom Count: 25
• Formal Charge: 0
• Complexity: 459.000
• 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