Dataset

infrared absorption spectroscopy (IR)

dataset for infrared absorption spectroscopy (IR)

Chemical Information

molecular Image
InChI InChI=1S/C9H9BrO2/c1-12-8-4-2-7(3-5-8)9(11)6-10/h2-5H,6H2,1H3
SMILES BrCC(=O)c1ccc(cc1)OC
InChI Key XQJAHBHCLXUGEP-UHFFFAOYSA-N
Molecular Formula C9H9BrO2
Exact Mass 229.071 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/XQJAHBHCLXUGEP-UHFFFAOYSA-N/CHMO0000630
License URL
Source https://www.chemotion-repository.net/inchikey/XQJAHBHCLXUGEP-UHFFFAOYSA-N/CHMO0000630
Version
Author Simone Gräßle
Maintainer Chemotion Repository
Language english
MetadataPublished 2024-08-15
Related Molecule
  • 2-bromo-1-(4-methoxyphenyl)ethanone
    • Field Value
    Measurement Technique infrared absorption spectroscopy
    Measurement Variables
    Data-Source Molecule ID Data-Source
    CHEMBL103009 chembl
    202055 surechembl
    4965 pubchem
    PV5M69J53H fdasrs
    PD043997 probes_and_drugs
    DUDJES CCDC
    Molport-000-144-146 molport
    7879 bindingdb
    The data in this table is sourced from UniChem at EBI.