Dataset

13C nuclear magnetic resonance spectroscopy (13C NMR)

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

Chemical Information

molecular Image
InChI InChI=1S/C8H7FO/c1-6-2-3-7(5-10)4-8(6)9/h2-5H,1H3
SMILES O=Cc1ccc(c(c1)F)C
InChI Key UFPBMVRONDLOGK-UHFFFAOYSA-N
Molecular Formula C8H7FO
Exact Mass 138.139 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/UFPBMVRONDLOGK-UHFFFAOYSA-N/CHMO0000595
License URL
Source https://www.chemotion-repository.net/inchikey/UFPBMVRONDLOGK-UHFFFAOYSA-N/CHMO0000595
Version
Author Simone Gräßle
Maintainer Chemotion Repository
Language english
MetadataPublished 2025-04-10
Related Molecule
  • 3-fluoro-4-methylbenzaldehyde
    • Field Value
    Measurement Technique 13C nuclear magnetic resonance spectroscopy
    Measurement Variables
    Title : CCP-3828

    Date : 20250214

    Start time : 20.02 h

    Label : CCP-3672

    ID : 344565

    Solvent : DMSO

    Temperature : 300.0 K K

    Puls programme : zgpg30

    Number of scans : 512

    Instrument : spect

    Title : CCP-3828

    Date : 20250214

    Start time : 16.20 h

    Label : CCP-3672

    ID : 344565

    Solvent : chloroform-D1 (CDCl3)

    Temperature : 300.0 K K

    Puls programme : zgpg30

    Number of scans : 512

    Instrument : spect

    Data-Source Molecule ID Data-Source
    20040715 NMRShiftDB
    MCULE-6134462002 Mcule
    ZINC000002382211 ZINC
    CB0697787 ChemicalBook
    2774574 PubChem
    177756-62-6 ACToR
    SCHEMBL229897 SureChEMBL
    15886120 PubChem: Thomson Pharma
    CHEMBL1650251 ChEMBL
    DTXSID80379105 EPA CompTox Dashboard
    J1.302.325E Nikkaji
    517014 eMolecules
    The data in this table is sourced from UniChem at EBI.