(8-bromoquinolin-4-yl)methanol - ≥98% , CAS No.1190315-99-1

CAS: 1190315-99-1 Cat. No.: M732844 Molecular Weight: 238.09 PubChem CID: 46835720

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Specifications & Purity

≥98%

Storage

Room temperature

Purity

≥98%

Names and Identifiers

• Canonical Smiles: C1=CC2=C(C=CN=C2C(=C1)Br)CO
• IUPAC Name: (8-bromoquinolin-4-yl)methanol
• InChIKey: FIRODXFCQOQZSE-UHFFFAOYSA-N
• INCHI: 1S/C10H8BrNO/c11-9-3-1-2-8-7(6-13)4-5-12-10(8)9/h1-5,13H,6H2
• Isomeric SMILES: C1=CC2=C(C=CN=C2C(=C1)Br)CO
• PubChem CID: 46835720
• Molecular Weight: 238.09

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Quinolines and derivatives
• Subclass: 4-quinolinemethanols
• Intermediate Tree Nodes: Not available
• Direct Parent: 4-quinolinemethanols
• Alternative Parents: Haloquinolines Pyridines and derivatives Benzenoids Aryl bromides Heteroaromatic compounds Azacyclic compounds Primary alcohols Organonitrogen compounds Organobromides Hydrocarbon derivatives Aromatic alcohols
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 4-quinolinemethanol - Haloquinoline - Aryl bromide - Aryl halide - Pyridine - Benzenoid - Heteroaromatic compound - Azacycle - Alcohol - Aromatic alcohol - Hydrocarbon derivative - Primary alcohol - Organooxygen compound - Organonitrogen compound - Organobromide - Organohalogen compound - Organic oxygen compound - Organic nitrogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as 4-quinolinemethanols. These are organoheterocyclic compounds containing a quinoline moiety substituted at the 4-position with a methanol.
• 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: 238.080 g/mol
• XLogP3: 2.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 236.979 Da
• Monoisotopic Mass: 236.979 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