Dataset

13C nuclear magnetic resonance spectroscopy (13C NMR)

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

Chemical Information

molecular Image
InChI InChI=1S/C8H4F3IO2/c9-8(10,11)12-6-4-2-1-3-5(6)7(13)14-12/h1-4H
SMILES O=C1O[I](c2c1cccc2)C(F)(F)F
InChI Key XHEOXSQMBWJOKP-UHFFFAOYSA-N
Molecular Formula C8H4F3IO2
Exact Mass 316.016 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/XHEOXSQMBWJOKP-UHFFFAOYSA-N/13CNMR
License URL
Source https://www.chemotion-repository.net/inchikey/XHEOXSQMBWJOKP-UHFFFAOYSA-N/13CNMR
Version
Author Simone Gräßle
Maintainer Chemotion Repository
Language english
MetadataPublished 2019-05-20
Related Molecule
  • 1-(trifluoromethyl)-1lambda3,2-benziodoxol-3-one
    • Field Value
    Measurement Technique 13C nuclear magnetic resonance spectroscopy
    Measurement Variables
    Data-Source Molecule ID Data-Source
    SCHEMBL2360262 SureChEMBL
    36096131 eMolecules
    24850981 PubChem
    50079945 PubChem: Thomson Pharma
    CB12603183 ChemicalBook
    DTXSID10647708 EPA CompTox Dashboard
    J2.588.655K Nikkaji
    DHY074A7WG FDA SRS
    IXOKAH CCDC
    The data in this table is sourced from UniChem at EBI.