Dataset

infrared absorption spectroscopy (IR)

dataset for infrared absorption spectroscopy (IR)

Chemical Information

molecular Image
InChI InChI=1S/C9H5BrO2/c10-7-2-3-8-6(5-7)1-4-9(11)12-8/h1-5H
SMILES Brc1ccc2c(c1)ccc(=O)o2
InChI Key XXRJDOQENVGLJT-UHFFFAOYSA-N
Molecular Formula C9H5BrO2
Exact Mass 225.039 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/XXRJDOQENVGLJT-UHFFFAOYSA-N/IR.1
License URL
Source https://www.chemotion-repository.net/inchikey/XXRJDOQENVGLJT-UHFFFAOYSA-N/IR.1
Version
Author Simone Gräßle
Maintainer Chemotion Repository
Language english
MetadataPublished 2014-08-12
Related Molecule
  • 6-bromochromen-2-one
    • Field Value
    Measurement Technique infrared absorption spectroscopy
    Measurement Variables
    Data-Source Molecule ID Data-Source
    JISWIR CCDC
    J394.272D Nikkaji
    CB01484311 ChemicalBook
    DTXSID20301844 EPA CompTox Dashboard
    ZINC000001728863 ZINC
    287181 PubChem
    CHEMBL1650558 ChEMBL
    SCHEMBL875198 SureChEMBL
    16301263 PubChem: Thomson Pharma
    19063-55-9 ACToR
    36751116 eMolecules
    The data in this table is sourced from UniChem at EBI.