Dataset

13C nuclear magnetic resonance spectroscopy (13C NMR)

dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR)

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/NMR/13C/CDCl3/62.5.1
License URL
Source https://www.chemotion-repository.net/inchikey/XXRJDOQENVGLJT-UHFFFAOYSA-N/NMR/13C/CDCl3/62.5.1
Version
Author Simone Gräßle
Maintainer Chemotion Repository
Language english
MetadataPublished 2014-08-12
Related Molecule
  • 6-bromochromen-2-one
    • Field Value
    Measurement Technique 13C nuclear magnetic resonance spectroscopy
    Measurement Variables
    Data-Source Molecule ID Data-Source
    CHEMBL1650558 chembl
    875198 surechembl
    287181 pubchem
    PD220017 probes_and_drugs
    JISWIR CCDC
    DTXSID20301844 comptox
    Molport-019-918-613 molport
    The data in this table is sourced from UniChem at EBI.