Dataset

13C nuclear magnetic resonance spectroscopy (13C NMR)

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

Chemical Information

molecular Image
InChI InChI=1S/C8H9Cl/c1-6-3-7(2)5-8(9)4-6/h3-5H,1-2H3
SMILES Cc1cc(C)cc(c1)Cl
InChI Key FKKLHLZFSZGXBN-UHFFFAOYSA-N
Exact Mass 140.610 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/FKKLHLZFSZGXBN-UHFFFAOYSA-N/CHMO0000595
License URL
Source https://www.chemotion-repository.net/inchikey/FKKLHLZFSZGXBN-UHFFFAOYSA-N/CHMO0000595
Version
Author Simone Gräßle
Maintainer Chemotion Repository
Language english
MetadataPublished 2025-07-03
Related Molecule
  • 1-chloro-3,5-dimethylbenzene
    • Field Value
    Measurement Technique 13C nuclear magnetic resonance spectroscopy
    Measurement Variables
    Date : 2025-06-06

    Start time : 18:55:15 UTC

    Creator : Simone Gräßle

    Label : CCP-3711

    ID : 371361

    Solvent : DMSO

    Temperature : 297.999288521027 K K

    Puls programme : zgpg30

    Number of scans : 1024

    Instrument : Avance NEO 400

    Name : TopSpin

    Date : 2025-06-06

    Start time : 20:03:21 UTC

    Creator : Simone Gräßle

    Label : CCP-3711

    ID : 371361

    Solvent : CDCl3

    Temperature : 298.001474315125 K K

    Puls programme : zgpg30

    Number of scans : 1024

    Instrument : Avance NEO 400

    Name : TopSpin

    Data-Source Molecule ID Data-Source
    147796 surechembl
    32887 pubchem
    4Z6HOG6ICU fdasrs
    Molport-000-153-670 molport
    The data in this table is sourced from UniChem at EBI.