Dataset

13C nuclear magnetic resonance spectroscopy (13C NMR)

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

Chemical Information

molecular Image
InChI InChI=1S/C10H9F3O3/c1-9(16,8(14)15)6-3-2-4-7(5-6)10(11,12)13/h2-5,16H,1H3,(H,14,15)
SMILES OC(=O)C(c1cccc(c1)C(F)(F)F)(O)C
InChI Key XFZJIHDLEUDRJM-UHFFFAOYSA-N
Molecular Formula C10H9F3O3
Exact Mass 234.172 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/XFZJIHDLEUDRJM-UHFFFAOYSA-N/CHMO0000595
License URL
Source https://www.chemotion-repository.net/inchikey/XFZJIHDLEUDRJM-UHFFFAOYSA-N/CHMO0000595
Version
Author Elena Foitzik
Maintainer Chemotion Repository
Language english
MetadataPublished 2024-10-08
Related Molecule
  • 2-hydroxy-2-[3-(trifluoromethyl)phenyl]propanoic acid
    • Field Value
    Measurement Technique 13C nuclear magnetic resonance spectroscopy
    Measurement Variables
    Title : X25298-DMSO

    Date : 20241004

    Start time : 2.32 h

    Label : EF-1164

    ID : 327584

    Solvent : DMSO

    Temperature : 300.0 K K

    Puls programme : zgpg30

    Number of scans : 1024

    Instrument : spect

    Title : X25298-CDCl3

    Date : 20241002

    Start time : 21.16 h

    Label : EF-1164

    ID : 327584

    Solvent : chloroform-D1 (CDCl3)

    Temperature : 300.0 K K

    Puls programme : zgpg30

    Number of scans : 1024

    Instrument : spect

    Data-Source Molecule ID Data-Source
    14815251 surechembl
    54594624 pubchem
    Molport-008-763-306 molport
    The data in this table is sourced from UniChem at EBI.