1-(4-Bromophenyl)isoquinoline - ≥97% , CAS No.936498-10-1

CAS: 936498-10-1 Cat. No.: B1044683 Formule: C₁₅H₁₀BrN Poids moléculaire: 284.15 PubChem CID: 27282470

QUALITÉ & PURETÉ ≥97%

Storage

Room temperature

Spécifications

Spécifications et pureté

≥97%

Conditions de stockage de stockage

Room temperature

Pureté

≥97%

Noms et identifiants

Sourires canoniques

C1=CC=C2C(=C1)C=CN=C2C3=CC=C(C=C3)Br

IUPAC Name

1-(4-bromophenyl)isoquinoline

InChIKey

KKFQHKICIHIVKP-UHFFFAOYSA-N

INCHI

1S/C15H10BrN/c16-13-7-5-12(6-8-13)15-14-4-2-1-3-11(14)9-10-17-15/h1-10H

Isomères SMILES

C1=CC=C2C(=C1)C=CN=C2C3=CC=C(C=C3)Br

PubChem CID

27282470

Poids moléculaire

284.15

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Classe Pyridines and derivatives
      • Subclass Phenylpyridines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: Pyridines and derivatives
• Subclass: Phenylpyridines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpyridines
• Alternative Parents: Isoquinolines and derivatives Bromobenzenes Aryl bromides Heteroaromatic compounds Azacyclic compounds Organonitrogen compounds Organobromides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 2-phenylpyridine - Isoquinoline - Bromobenzene - Halobenzene - Aryl bromide - Aryl halide - Monocyclic benzene moiety - Benzenoid - Heteroaromatic compound - Azacycle - Organobromide - Organonitrogen compound - Hydrocarbon derivative - Organic nitrogen compound - Organohalogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylpyridines. These are polycyclic aromatic compounds containing a benzene ring linked to a pyridine ring through a CC or CN bond.
• 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

Propriétés chimiques et physiques

• Poids moléculaire: 284.150 g/mol
• XLogP3: 4.500
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 1
• Exact Mass: 283 Da
• Monoisotopic Mass: 283 Da
• Topological Polar Surface Area: 12.900 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 247.000
• 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