2-(3-Isobutoxyphenyl)quinoline-4-carbonyl chloride - ≥97% , CAS No.1160264-69-6

CAS: 1160264-69-6 Cat. No.: I975360 PubChem CID: 46779228

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Specifications & Purity

≥97%

Storage

Room temperature

Purity

≥97%

Names and Identifiers

• Canonical Smiles: CC(C)COC1=CC=CC(=C1)C2=NC3=CC=CC=C3C(=C2)C(=O)Cl
• IUPAC Name: 2-[3-(2-methylpropoxy)phenyl]quinoline-4-carbonyl chloride
• InChIKey: OSYCGLLFZWSYPK-UHFFFAOYSA-N
• INCHI: 1S/C20H18ClNO2/c1-13(2)12-24-15-7-5-6-14(10-15)19-11-17(20(21)23)16-8-3-4-9-18(16)22-19/h3-11,13H,12H2,1-2H3
• Isomeric SMILES: CC(C)COC1=CC=CC(=C1)C2=NC3=CC=CC=C3C(=C2)C(=O)Cl
• Alternate CAS: 1160264-69-6
• PubChem CID: 46779228

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 Pyridinecarboxylic acids and derivatives Phenoxy compounds Phenol ethers Alkyl aryl ethers Heteroaromatic compounds Azacyclic compounds Acyl chlorides Organonitrogen compounds Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Phenylquinoline - 2-phenylpyridine - Pyridine carboxylic acid or derivatives - Phenoxy compound - Phenol ether - Alkyl aryl ether - Monocyclic benzene moiety - Benzenoid - Pyridine - Heteroaromatic compound - Acyl chloride - Acyl halide - Ether - Azacycle - Organonitrogen compound - Organochloride - Organohalogen compound - Organic nitrogen compound - Organic oxygen compound - Organooxygen compound - Organic oxide - Hydrocarbon derivative - 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: 339.800 g/mol
• XLogP3: 5.700
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 5
• Exact Mass: 339.103 Da
• Monoisotopic Mass: 339.103 Da
• Topological Polar Surface Area: 39.200 Ų
• Heavy Atom Count: 24
• Formal Charge: 0
• Complexity: 428.000
• 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