Dataset

1H nuclear magnetic resonance spectroscopy (1H NMR)

dataset for 1H nuclear magnetic resonance spectroscopy (1H 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/CHMO0000593
License URL
Source https://www.chemotion-repository.net/inchikey/FKKLHLZFSZGXBN-UHFFFAOYSA-N/CHMO0000593
Version
Author Simone Gräßle
Maintainer Chemotion Repository
Language english
MetadataPublished 2025-07-03
Related Molecule
  • 1-chloro-3,5-dimethylbenzene
    • Field Value
    Measurement Technique 1H nuclear magnetic resonance spectroscopy
    Measurement Variables
    date : 2025-06-06

    starting time : 13:14:54 UTC

    creator : Simone Gräßle

    label : CCP-3711

    id : 371361

    Solvent : DMSO

    temperature : 297.998120768015 K

    PULPROG : zg30

    number of scans : 16 scans

    instrument : Avance NEO 400

    Name : TopSpin

    date : 2025-06-06

    starting time : 13:22:14 UTC

    creator : Simone Gräßle

    label : CCP-3711

    id : 371361

    Solvent : CDCl3

    temperature : 297.999408290566 K

    PULPROG : zg30

    number of scans : 16 scans

    instrument : Avance NEO 400

    Name : TopSpin

    Data-Source Molecule ID Data-Source
    5758914 eMolecules
    556-97-8 ACToR
    96064866 PubChem: Thomson Pharma
    ZINC000001846534 ZINC
    4Z6HOG6ICU FDA SRS
    CB4487603 ChemicalBook
    DTXSID60204143 EPA CompTox Dashboard
    J107.268D Nikkaji
    SCHEMBL147796 SureChEMBL
    32887 PubChem
    The data in this table is sourced from UniChem at EBI.