Dataset

infrared absorption spectroscopy (IR)

dataset for infrared absorption spectroscopy (IR)

Chemical Information

molecular Image
InChI InChI=1S/C9H5BrO2/c10-7-5-6-3-1-2-4-8(6)12-9(7)11/h1-5H
SMILES O=c1oc2ccccc2cc1Br
InChI Key DZCTYFCCOGXULA-UHFFFAOYSA-N
Molecular Formula C9H5BrO2
Exact Mass 225.039 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/DZCTYFCCOGXULA-UHFFFAOYSA-N/IR
License URL
Source https://www.chemotion-repository.net/inchikey/DZCTYFCCOGXULA-UHFFFAOYSA-N/IR
Version
Author Stefan Bräse
Maintainer Chemotion Repository
Language english
MetadataPublished 2019-06-27
Related Molecule
  • 3-bromochromen-2-one
    • Field Value
    Measurement Technique infrared absorption spectroscopy
    Measurement Variables
    Data-Source Molecule ID Data-Source
    20132955 NMRShiftDB
    MCULE-3891577553 Mcule
    970704 PubChem
    J824.956C Nikkaji
    ZINC000000610235 ZINC
    DTXSID60359561 EPA CompTox Dashboard
    CB93302847 ChemicalBook
    SCHEMBL2016273 SureChEMBL
    2027379 eMolecules
    16046361 PubChem: Thomson Pharma
    The data in this table is sourced from UniChem at EBI.