Dataset

correlation spectroscopy (COSY)

dataset for correlation spectroscopy (COSY)

Chemical Information

molecular Image
InChI InChI=1S/C8H4ClF3O/c9-7(13)5-1-3-6(4-2-5)8(10,11)12/h1-4H
SMILES ClC(=O)c1ccc(cc1)C(F)(F)F
InChI Key OXZYBOLWRXENKT-UHFFFAOYSA-N
Molecular Formula C8H4ClF3O
Exact Mass 208.565 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/OXZYBOLWRXENKT-UHFFFAOYSA-N/CHMO0000599
License URL
Source https://www.chemotion-repository.net/inchikey/OXZYBOLWRXENKT-UHFFFAOYSA-N/CHMO0000599
Version
Author Simone Gräßle
Maintainer Chemotion Repository
Language english
MetadataPublished 2023-11-22
Related Molecule
  • 4-(trifluoromethyl)benzoyl chloride
    • Field Value
    Measurement Technique correlation spectroscopy
    Measurement Variables
    title : CCP-2163

    date : 20231121

    starting time : 21.23 h

    label : CCP-2045

    id : 139283

    Solvent : chloroform-D1 (CDCl3)

    temperature : 300.0 K

    PULPROG : cosygpppqf

    number of scans : 1 scans

    instrument : spect

    Data-Source Molecule ID Data-Source
    20209392 NMRShiftDB
    67607 PubChem
    491744 eMolecules
    SCHEMBL68177 SureChEMBL
    329-15-7 ACToR
    14969229 PubChem: Thomson Pharma
    CB9762316 ChemicalBook
    MCULE-6622482534 Mcule
    J193.755C Nikkaji
    DTXSID6059817 EPA CompTox Dashboard
    ZINC000001847577 ZINC
    The data in this table is sourced from UniChem at EBI.