Dataset

13C nuclear magnetic resonance spectroscopy (13C NMR)

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

Chemical Information

molecular Image
InChI InChI=1S/C8H7FO2/c1-5(10)7-3-2-6(9)4-8(7)11/h2-4,11H,1H3
SMILES Fc1ccc(c(c1)O)C(=O)C
InChI Key HLTBTUXAMVOKIH-UHFFFAOYSA-N
Exact Mass 154.138 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/HLTBTUXAMVOKIH-UHFFFAOYSA-N/CHMO0000595
License URL
Source https://www.chemotion-repository.net/inchikey/HLTBTUXAMVOKIH-UHFFFAOYSA-N/CHMO0000595
Version
Author Simone Gräßle
Maintainer Chemotion Repository
Language english
MetadataPublished 2025-07-21
Related Molecule
  • 1-(4-fluoro-2-hydroxyphenyl)ethanone
    • Field Value
    Measurement Technique 13C nuclear magnetic resonance spectroscopy
    Measurement Variables
    Date : 2025-06-18

    Start time : 03:00:50 UTC

    Creator : Simone Gräßle

    Label : CCP-3714

    ID : 372701

    Solvent : DMSO

    Temperature : 298.001234776046 K K

    Puls programme : zgpg30

    Number of scans : 1024

    Instrument : Avance NEO 400

    Name : TopSpin

    Date : 2025-06-17

    Start time : 16:22:15 UTC

    Creator : Simone Gräßle

    Label : CCP-3714

    ID : 372701

    Solvent : CDCl3

    Temperature : 297.999558002491 K K

    Puls programme : zgpg30

    Number of scans : 1024

    Instrument : Avance NEO 400

    Name : TopSpin

    Data-Source Molecule ID Data-Source
    29797486 surechembl
    537488 surechembl
    2737326 pubchem
    MIXYAU CCDC
    Molport-000-155-582 molport
    The data in this table is sourced from UniChem at EBI.