(4-Bromobenzofuran-2-yl)methanol , CAS No.177735-23-8

CAS: 177735-23-8 Cat. No.: B1275066 Molecular Weight: 227.05

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: C1=CC2=C(C=C(O2)CO)C(=C1)Br
• IUPAC Name: (4-bromo-1-benzofuran-2-yl)methanol
• InChIKey: VDYGXKSNSNLPDN-UHFFFAOYSA-N
• INCHI: 1S/C9H7BrO2/c10-8-2-1-3-9-7(8)4-6(5-11)12-9/h1-4,11H,5H2
• Molecular Weight: 227.05

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Benzofurans

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Benzofurans
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzofurans
• Alternative Parents: Benzenoids Aryl bromides Heteroaromatic compounds Furans Oxacyclic compounds Primary alcohols Organobromides Hydrocarbon derivatives Aromatic alcohols
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzofuran - Aryl bromide - Aryl halide - Benzenoid - Heteroaromatic compound - Furan - Oxacycle - Organooxygen compound - Organobromide - Organohalogen compound - Aromatic alcohol - Alcohol - Hydrocarbon derivative - Organic oxygen compound - Primary alcohol - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as benzofurans. These are organic compounds containing a benzene ring fused to a furan. Furan is a five-membered aromatic ring with four carbon atoms and one oxygen 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: 227.050 g/mol
• XLogP3: 2.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 225.963 Da
• Monoisotopic Mass: 225.963 Da
• Topological Polar Surface Area: 33.400 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 163.000
• 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