(6-Fluoroquinolin-2-yl)methanol - ≥95% , CAS No.165111-37-5

CAS: 165111-37-5 Cat. No.: F1346648 PubChem CID: 23359190

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1=CC2=C(C=CC(=N2)CO)C=C1F
• IUPAC Name: (6-fluoroquinolin-2-yl)methanol
• InChIKey: BPBYTQJELFYUOP-UHFFFAOYSA-N
• INCHI: 1S/C10H8FNO/c11-8-2-4-10-7(5-8)1-3-9(6-13)12-10/h1-5,13H,6H2
• Isomeric SMILES: C1=CC2=C(C=CC(=N2)CO)C=C1F
• Alternate CAS: 165111-37-5
• PubChem CID: 23359190

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Quinolines and derivatives
• Subclass: Haloquinolines
• Intermediate Tree Nodes: Not available
• Direct Parent: Haloquinolines
• Alternative Parents: Pyridines and derivatives Benzenoids Aryl fluorides Heteroaromatic compounds Azacyclic compounds Primary alcohols Organonitrogen compounds Organofluorides Hydrocarbon derivatives Aromatic alcohols
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Haloquinoline - Aryl fluoride - Aryl halide - Pyridine - Benzenoid - Heteroaromatic compound - Azacycle - Alcohol - Aromatic alcohol - Hydrocarbon derivative - Primary alcohol - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Organic oxygen compound - Organic nitrogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as haloquinolines. These are compounds containing a quinoline moiety, which is substituted at one or more ring positions by n halogen atom.
• 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: 177.170 g/mol
• XLogP3: 1.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 177.059 Da
• Monoisotopic Mass: 177.059 Da
• Topological Polar Surface Area: 33.100 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 176.000
• 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