Dataset

13C nuclear magnetic resonance spectroscopy (13C NMR)

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

Chemical Information

molecular Image
InChI InChI=1S/C8H6Br2O/c1-5(11)7-4-6(9)2-3-8(7)10/h2-4H,1H3
SMILES Brc1ccc(c(c1)C(=O)C)Br
InChI Key QFXROJNBTPMHSS-UHFFFAOYSA-N
Molecular Formula C8H6Br2O
Exact Mass 277.941 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/QFXROJNBTPMHSS-UHFFFAOYSA-N/CHMO0000595
License URL
Source https://www.chemotion-repository.net/inchikey/QFXROJNBTPMHSS-UHFFFAOYSA-N/CHMO0000595
Version
Author Christoph Zippel
Maintainer Chemotion Repository
Language english
MetadataPublished 2020-01-08
Related Molecule
  • 1-(2,5-dibromophenyl)ethanone
    • Field Value
    Measurement Technique 13C nuclear magnetic resonance spectroscopy
    Measurement Variables
    Data-Source Molecule ID Data-Source
    DTXSID00523209 EPA CompTox Dashboard
    ZINC000002583728 ZINC
    87353949 PubChem: Thomson Pharma
    20237325 NMRShiftDB
    J88.834F Nikkaji
    13158580 PubChem
    SCHEMBL1310573 SureChEMBL
    The data in this table is sourced from UniChem at EBI.