3-(2-Bromobenzoyl)quinoline - ≥97% , CAS No.350698-78-1

CAS: 350698-78-1 Cat. No.: B1227128 Molecular Weight: 312.166 PubChem CID: 49762430

GRADE & PURITY ≥97%

Storage

Room temperature

Shipped In

Normal

Specifications

Specifications & Purity

≥97%

Storage

Room temperature

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Canonical Smiles: C1=CC=C2C(=C1)C=C(C=N2)C(=O)C3=CC=CC=C3Br
• IUPAC Name: (2-bromophenyl)-quinolin-3-ylmethanone
• InChIKey: GDQQSMFUSYNNDN-UHFFFAOYSA-N
• INCHI: 1S/C16H10BrNO/c17-14-7-3-2-6-13(14)16(19)12-9-11-5-1-4-8-15(11)18-10-12/h1-10H
• Isomeric SMILES: C1=CC=C2C(=C1)C=C(C=N2)C(=O)C3=CC=CC=C3Br
• PubChem CID: 49762430
• Molecular Weight: 312.166

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Quinolines and derivatives
      • Subclass 4-aroylquinolines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Quinolines and derivatives
• Subclass: 4-aroylquinolines
• Intermediate Tree Nodes: Not available
• Direct Parent: 4-aroylquinolines
• Alternative Parents: 2-aroylquinolines Aryl-phenylketones Pyridinecarboxylic acids and derivatives Benzoyl derivatives Bromobenzenes Aryl bromides Vinylogous halides Heteroaromatic compounds Azacyclic compounds Organonitrogen compounds Organobromides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 2-aroylquinoline - 4-aroylquinoline - Aryl-phenylketone - Pyridine carboxylic acid or derivatives - Benzoyl - Aryl ketone - Bromobenzene - Halobenzene - Aryl bromide - Aryl halide - Monocyclic benzene moiety - Pyridine - Benzenoid - Heteroaromatic compound - Vinylogous halide - Ketone - Azacycle - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organobromide - Organohalogen compound - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as 4-aroylquinolines. These are compounds containing a quinoline which carries an aroyl group at the 4-position. An aroyl group is a univalent radical R-CO- derived from an aromatic carboxylic acid.
• 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: 312.160 g/mol
• XLogP3: 4.100
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 310.995 Da
• Monoisotopic Mass: 310.995 Da
• Topological Polar Surface Area: 30.000 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 333.000
• 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