Dataset

13C nuclear magnetic resonance spectroscopy (13C NMR)

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

Chemical Information

molecular Image
InChI InChI=1S/C7H4F2O/c8-6-2-1-5(4-10)3-7(6)9/h1-4H
SMILES O=Cc1ccc(c(c1)F)F
InChI Key JPHKMYXKNKLNDF-UHFFFAOYSA-N
Molecular Formula C7H4F2O
Exact Mass 142.103 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/JPHKMYXKNKLNDF-UHFFFAOYSA-N/CHMO0000595
License URL
Source https://www.chemotion-repository.net/inchikey/JPHKMYXKNKLNDF-UHFFFAOYSA-N/CHMO0000595
Version
Author Simone Gräßle
Maintainer Chemotion Repository
Language english
MetadataPublished 2025-02-28
Related Molecule
  • 3,4-difluorobenzaldehyde
    • Field Value
    Measurement Technique 13C nuclear magnetic resonance spectroscopy
    Measurement Variables
    Title : CCP-3826

    Date : 20250214

    Start time : 14.06 h

    Label : CCP-3670

    ID : 344563

    Solvent : chloroform-D1 (CDCl3)

    Temperature : 300.0 K K

    Puls programme : zgpg30

    Number of scans : 512

    Instrument : spect

    Title : CCP-3826

    Date : 20250214

    Start time : 13.31 h

    Label : CCP-3670

    ID : 344563

    Solvent : DMSO

    Temperature : 300.0 K K

    Puls programme : zgpg30

    Number of scans : 512

    Instrument : spect

    Data-Source Molecule ID Data-Source
    CB9275911 ChemicalBook
    17581 Brenda
    34036-07-2 ACToR
    16080920 PubChem: Thomson Pharma
    493223 eMolecules
    J713.117H Nikkaji
    DTXSID00343186 EPA CompTox Dashboard
    ZINC000000164803 ZINC
    20040418 NMRShiftDB
    SCHEMBL48607 SureChEMBL
    MCULE-1644776479 Mcule
    588088 PubChem
    The data in this table is sourced from UniChem at EBI.