Dataset

1H nuclear magnetic resonance spectroscopy (1H NMR)

dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR)\n\n

Chemical Info

molecular Image
InChI InChI=1S/C8H7BrO3/c9-4-7(12)8-5(10)2-1-3-6(8)11/h1-3,10-11H,4H2
SMILES BrCC(=O)c1c(O)cccc1O
InChI Key NDRBKOJQTCWMGZ-UHFFFAOYSA-N
Exact Mass 231.043 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/NDRBKOJQTCWMGZ-UHFFFAOYSA-N/CHMO0000593
License URL
Source https://www.chemotion-repository.net/inchikey/NDRBKOJQTCWMGZ-UHFFFAOYSA-N/CHMO0000593
Version
Author Simone Gräßle
Maintainer Chemotion Repository
Language english
MetadataCreated 2024-09-08T04:36:23.619783
MetadataModified 2024-09-23T09:26:58.459039
MetadataPublished 2024-08-30
Related Molecule
  • 2-bromo-1-(2,6-dihydroxyphenyl)ethanone
    • Field Value
    Measurement Technique 1H nuclear magnetic resonance spectroscopy
    Measurement Variables
    temperature : 300.0 K

    PULPROG : zg30

    number of scans : 16 scans

    title : SG-V4164 (3-13)

    date : 20240315

    starting time : 8.36 h

    instrument : spect

    label : SG-3592

    id : 299189

    Solvent : MeOD

    Data-Source Molecule ID Data-Source
    ZINC000002511019 ZINC
    53416597 PubChem
    The data in this table is sourced from UniChem at EBI.