Dataset

13C nuclear magnetic resonance spectroscopy (13C NMR)

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

Chemical Information

molecular Image
InChI InChI=1S/C7H6BrFO/c1-10-7-5(8)3-2-4-6(7)9/h2-4H,1H3
SMILES COc1c(F)cccc1Br
InChI Key RLSQPLJXDTXSCL-UHFFFAOYSA-N
Exact Mass 205.024 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/RLSQPLJXDTXSCL-UHFFFAOYSA-N/CHMO0000595
License URL
Source https://www.chemotion-repository.net/inchikey/RLSQPLJXDTXSCL-UHFFFAOYSA-N/CHMO0000595
Version
Author Simone Gräßle
Maintainer Chemotion Repository
Language english
MetadataPublished 2025-11-22
Related Molecule
  • 1-bromo-3-fluoro-2-methoxybenzene
    • Field Value
    Measurement Technique 13C nuclear magnetic resonance spectroscopy
    Measurement Variables
    Date : 2025-11-19

    Start time : 20:01:51 UTC

    Creator : Simone Gräßle

    Label : CCP-3768

    ID : 396251

    Solvent : CDCl3

    Temperature : 297.999348405797 K K

    Puls programme : zgpg30

    Number of scans : 1024

    Instrument : Avance NEO 400

    Name : TopSpin

    Date : 2025-11-19

    Start time : 16:57:38 UTC

    Creator : Simone Gräßle

    Label : CCP-3768

    ID : 396251

    Solvent : DMSO

    Temperature : 298.000516158808 K K

    Puls programme : zgpg30

    Number of scans : 1024

    Instrument : Avance NEO 400

    Name : TopSpin

    Data-Source Molecule ID Data-Source
    589662 surechembl
    16102688 pubchem
    Molport-001-773-000 molport
    The data in this table is sourced from UniChem at EBI.