3-Chloro-2-(chloromethyl)-4-phenylquinoline hydrochloride - ≥95% , CAS No.1009306-56-2

CAS: 1009306-56-2 Cat. No.: C948146 Molecular Weight: 324.63 EC Number: 979-763-5 PubChem CID: 45792353

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1=CC=C(C=C1)C2=C(C(=NC3=CC=CC=C32)CCl)Cl.Cl
• IUPAC Name: 3-chloro-2-(chloromethyl)-4-phenylquinoline;hydrochloride
• InChIKey: ODQRBZJQYBLQJA-UHFFFAOYSA-N
• INCHI: 1S/C16H11Cl2N.ClH/c17-10-14-16(18)15(11-6-2-1-3-7-11)12-8-4-5-9-13(12)19-14;/h1-9H,10H2;1H
• Isomeric SMILES: C1=CC=C(C=C1)C2=C(C(=NC3=CC=CC=C32)CCl)Cl.Cl
• PubChem CID: 45792353
• Molecular Weight: 324.63

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Quinolines and derivatives
      • Subclass Phenylquinolines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Quinolines and derivatives
• Subclass: Phenylquinolines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylquinolines
• Alternative Parents: Phenylpyridines Chloroquinolines Benzene and substituted derivatives Aryl chlorides Heteroaromatic compounds Azacyclic compounds Organonitrogen compounds Organochlorides Hydrochlorides Hydrocarbon derivatives Alkyl chlorides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Phenylquinoline - 4-phenylpyridine - Haloquinoline - Chloroquinoline - Aryl chloride - Aryl halide - Monocyclic benzene moiety - Pyridine - Benzenoid - Heteroaromatic compound - Azacycle - Hydrocarbon derivative - Organic nitrogen compound - Organonitrogen compound - Organochloride - Organohalogen compound - Alkyl chloride - Alkyl halide - Hydrochloride - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylquinolines. These are heterocyclic compounds containing a quinoline moiety substituted with a phenyl group.
• 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: 324.600 g/mol
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 2
• Exact Mass: 323.004 Da
• Monoisotopic Mass: 323.004 Da
• Topological Polar Surface Area: 12.900 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 290.000
• 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: 2

XLogP3