Dataset

1H nuclear magnetic resonance spectroscopy (1H NMR)

dataset for 1H nuclear magnetic resonance spectroscopy (1H 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/CHMO0000593
License URL
Source https://www.chemotion-repository.net/inchikey/RLSQPLJXDTXSCL-UHFFFAOYSA-N/CHMO0000593
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 1H nuclear magnetic resonance spectroscopy
    Measurement Variables
    date : 2025-11-18

    starting time : 16:40:09 UTC

    creator : Simone Gräßle

    label : CCP-3768

    id : 396251

    Solvent : DMSO

    temperature : 298.000695813117 K

    PULPROG : zg30

    number of scans : 16 scans

    instrument : Avance NEO 400

    Name : TopSpin

    date : 2025-11-18

    starting time : 17:35:20 UTC

    creator : Simone Gräßle

    label : CCP-3768

    id : 396251

    Solvent : CDCl3

    temperature : 298.001115006506 K

    PULPROG : zg30

    number of scans : 16 scans

    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.