Dataset

19F nuclear magnetic resonance spectroscopy (19F NMR)

dataset for 19F nuclear magnetic resonance spectroscopy (19F NMR)

Chemical Information

molecular Image
InChI InChI=1S/C9H7F3O3/c1-15-8(14)6-3-2-5(4-7(6)13)9(10,11)12/h2-4,13H,1H3
SMILES COC(=O)c1ccc(cc1O)C(F)(F)F
InChI Key IRELIHAAUCMEDQ-UHFFFAOYSA-N
Molecular Formula C9H7F3O3
Exact Mass 220.145 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/IRELIHAAUCMEDQ-UHFFFAOYSA-N/CHMO0000597
License URL
Source https://www.chemotion-repository.net/inchikey/IRELIHAAUCMEDQ-UHFFFAOYSA-N/CHMO0000597
Version
Author Irina Balova
Maintainer Chemotion Repository
Language english
MetadataPublished 2023-06-02
Related Molecule
  • methyl 2-hydroxy-4-(trifluoromethyl)benzoate
    • Field Value
    Measurement Technique 19F nuclear magnetic resonance spectroscopy
    Measurement Variables
    Data-Source Molecule ID Data-Source
    2060358 eMolecules
    345-28-8 ACToR
    SCHEMBL422201 SureChEMBL
    ZINC000000295772 ZINC
    DTXSID80325142 EPA CompTox Dashboard
    349235 PubChem
    The data in this table is sourced from UniChem at EBI.