Dataset

13C nuclear magnetic resonance spectroscopy (13C NMR)

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

Chemical Information

molecular Image
InChI InChI=1S/C7H4ClF3N2O2/c8-4-1-3(7(9,10)11)2-5(6(4)12)13(14)15/h1-2H,12H2
SMILES [O-][N+](=O)c1cc(cc(c1N)Cl)C(F)(F)F
InChI Key JLWRJMVXRUKFPA-UHFFFAOYSA-N
Molecular Formula C7H4ClF3N2O2
Exact Mass 240.567 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/JLWRJMVXRUKFPA-UHFFFAOYSA-N/CHMO0000595
License URL
Source https://www.chemotion-repository.net/inchikey/JLWRJMVXRUKFPA-UHFFFAOYSA-N/CHMO0000595
Version
Author Simone Gräßle
Maintainer Chemotion Repository
Language english
MetadataPublished 2023-12-23
Related Molecule
  • 2-chloro-6-nitro-4-(trifluoromethyl)aniline
    • Field Value
    Measurement Technique 13C nuclear magnetic resonance spectroscopy
    Measurement Variables
    Title : SG-CCP3690

    Date : 20231220

    Start time : 21.24 h

    Label : CCP-3520

    ID : 288863

    Solvent : DMSO

    Temperature : 300.0 K K

    Puls programme : zgpg30

    Number of scans : 1024

    Instrument : spect

    Title : SG-CCP-3690

    Date : 20231221

    Start time : 4.08 h

    Label : CCP-3520

    ID : 288863

    Solvent : chloroform-D1 (CDCl3)

    Temperature : 300.0 K K

    Puls programme : zgpg30

    Number of scans : 1024

    Instrument : spect

    Data-Source Molecule ID Data-Source
    SCHEMBL205303 SureChEMBL
    ZINC000004240128 ZINC
    MCULE-9601286879 Mcule
    DTXSID50370109 EPA CompTox Dashboard
    527752 eMolecules
    57729-79-0 ACToR
    2734081 PubChem
    CB3461769 ChemicalBook
    The data in this table is sourced from UniChem at EBI.