Dataset

13C nuclear magnetic resonance spectroscopy (13C NMR)

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

Chemical Information

molecular Image
InChI InChI=1S/C6BrF5/c7-1-2(8)4(10)6(12)5(11)3(1)9
SMILES Fc1c(F)c(F)c(c(c1F)Br)F
InChI Key XEKTVXADUPBFOA-UHFFFAOYSA-N
Exact Mass 246.960 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/XEKTVXADUPBFOA-UHFFFAOYSA-N/CHMO0000595
License URL
Source https://www.chemotion-repository.net/inchikey/XEKTVXADUPBFOA-UHFFFAOYSA-N/CHMO0000595
Version
Author Fabian Schönle
Maintainer Chemotion Repository
Language english
MetadataPublished 2025-12-19
Related Molecule
  • 1-bromo-2,3,4,5,6-pentafluorobenzene
    • Field Value
    Measurement Technique 13C nuclear magnetic resonance spectroscopy
    Measurement Variables
    Date : 2025-07-30

    Start time : 23:18:02 UTC

    Creator : Fabian Schönle

    Label : CCP-953

    ID : 138189

    Solvent : CDCl3

    Temperature : 297.998809442868 K K

    Puls programme : zgpg30

    Number of scans : 1024

    Instrument : Avance NEO 400

    Name : TopSpin

    Date : 2025-07-31

    Start time : 09:18:38 UTC

    Creator : Fabian Schönle

    Label : CCP-953

    ID : 138189

    Solvent : DMSO

    Temperature : 298.000695813117 K K

    Puls programme : zgpg30

    Number of scans : 1024

    Instrument : Avance NEO 400

    Name : TopSpin

    Data-Source Molecule ID Data-Source
    BBF rcsb_pdb
    CHEMBL1231233 chembl
    350227 surechembl
    9578 pubchem
    S88219080S fdasrs
    NAFXOK CCDC
    20033101 nmrshiftdb2
    Molport-000-152-261 molport
    The data in this table is sourced from UniChem at EBI.