Dataset

13C nuclear magnetic resonance spectroscopy (13C NMR)

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

Chemical Information

molecular Image
InChI InChI=1S/C9H9FO3/c1-9(13,8(11)12)6-2-4-7(10)5-3-6/h2-5,13H,1H3,(H,11,12)
SMILES OC(=O)C(c1ccc(cc1)F)(O)C
InChI Key ZZCVUIWOTANGSM-UHFFFAOYSA-N
Molecular Formula C9H9FO3
Exact Mass 184.164 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/ZZCVUIWOTANGSM-UHFFFAOYSA-N/CHMO0000595
License URL
Source https://www.chemotion-repository.net/inchikey/ZZCVUIWOTANGSM-UHFFFAOYSA-N/CHMO0000595
Version
Author Elena Foitzik
Maintainer Chemotion Repository
Language english
MetadataPublished 2024-10-08
Related Molecule
  • 2-(4-fluorophenyl)-2-hydroxypropanoic acid
    • Field Value
    Measurement Technique 13C nuclear magnetic resonance spectroscopy
    Measurement Variables
    Title : X25294-DMSO

    Date : 20241003

    Start time : 21.09 h

    Label : EF-1160

    ID : 327580

    Solvent : DMSO

    Temperature : 300.0 K K

    Puls programme : zgpg30

    Number of scans : 1024

    Instrument : spect

    Title : X25294-CDCl3

    Date : 20241003

    Start time : 3.10 h

    Label : EF-1160

    ID : 327580

    Solvent : chloroform-D1 (CDCl3)

    Temperature : 300.0 K K

    Puls programme : zgpg30

    Number of scans : 1024

    Instrument : spect

    Data-Source Molecule ID Data-Source
    10419861 PubChem
    CB02105721 ChemicalBook
    DTXSID40439557 EPA CompTox Dashboard
    SCHEMBL2769055 SureChEMBL
    15438025 PubChem: Thomson Pharma
    The data in this table is sourced from UniChem at EBI.