Dataset

1H nuclear magnetic resonance spectroscopy (1H NMR)

dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR)

Chemical Information

molecular Image
InChI InChI=1S/C8H8ClNO2/c1-12-8(11)6-3-2-4-10-7(6)5-9/h2-4H,5H2,1H3
SMILES COC(=O)c1cccnc1CCl
InChI Key AMIVNKVBDFJAFD-UHFFFAOYSA-N
Exact Mass 185.608 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/AMIVNKVBDFJAFD-UHFFFAOYSA-N/CHMO0000593
License URL
Source https://www.chemotion-repository.net/inchikey/AMIVNKVBDFJAFD-UHFFFAOYSA-N/CHMO0000593
Version
Author Thorsten Bach
Maintainer Chemotion Repository
Language english
MetadataPublished 2026-04-21
Related Molecule
  • methyl 2-(chloromethyl)pyridine-3-carboxylate
    • Field Value
    Measurement Technique 1H nuclear magnetic resonance spectroscopy
    Measurement Variables
    Date : 2023-07-17

    Starting time : 18:30:35 UTC

    Creator : Philip Freund

    label : PFR-9

    id : 153947

    Solvent used for referencing : CDCl3

    temperature : 301.6022 K

    PULPROG : zg30

    number of scans : 16 scans

    instrument : spect

    Name : Parameter file, TOPSPIN Version 3.2

    Version : Parameter file, TOPSPIN Version 3.2

    Data-Source Molecule ID Data-Source
    242591 surechembl
    29363643 surechembl
    19081344 pubchem
    DTXSID00597889 comptox
    Molport-028-748-765 molport
    The data in this table is sourced from UniChem at EBI.