Dataset

correlation spectroscopy (COSY)

dataset for correlation spectroscopy (COSY)

Chemical Information

molecular Image
InChI InChI=1S/C7H6ClF3N2/c8-4-1-3(7(9,10)11)2-5(12)6(4)13/h1-2H,12-13H2
SMILES Nc1cc(cc(c1N)Cl)C(F)(F)F
InChI Key NVNLHLRVSHJKBN-UHFFFAOYSA-N
Molecular Formula C7H6ClF3N2
Exact Mass 210.584 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/NVNLHLRVSHJKBN-UHFFFAOYSA-N/CHMO0000599
License URL
Source https://www.chemotion-repository.net/inchikey/NVNLHLRVSHJKBN-UHFFFAOYSA-N/CHMO0000599
Version
Author Simone Gräßle
Maintainer Chemotion Repository
Language english
MetadataPublished 2024-03-21
Related Molecule
  • 3-chloro-5-(trifluoromethyl)benzene-1,2-diamine
    • Field Value
    Measurement Technique correlation spectroscopy
    Measurement Variables
    title : SG-V4074 HPLC

    date : 20240111

    starting time : 23.41 h

    label : SG-3472

    id : 288864

    Solvent : chloroform-D1 (CDCl3)

    temperature : 300.0 K

    PULPROG : cosygpppqf

    number of scans : 1 scans

    instrument : spect

    Data-Source Molecule ID Data-Source
    CHEBI:194656 chebi
    29746198 surechembl
    904486 surechembl
    735784 pubchem
    Molport-000-141-667 molport
    The data in this table is sourced from UniChem at EBI.