Dataset

1H nuclear magnetic resonance spectroscopy (1H NMR)

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

Chemical Information

molecular Image
InChI InChI=1S/C6H6BrN/c1-5-3-2-4-6(7)8-5/h2-4H,1H3
SMILES Cc1cccc(n1)Br
InChI Key SOHDPICLICFSOP-UHFFFAOYSA-N
Molecular Formula C6H6BrN
Exact Mass 172.023 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/SOHDPICLICFSOP-UHFFFAOYSA-N/CHMO0000593
License URL
Source https://www.chemotion-repository.net/inchikey/SOHDPICLICFSOP-UHFFFAOYSA-N/CHMO0000593
Version
Author Simone Gräßle
Maintainer Chemotion Repository
Language english
MetadataPublished 2023-11-03
Related Molecule
  • 2-bromo-6-methylpyridine
    • Field Value
    Measurement Technique 1H nuclear magnetic resonance spectroscopy
    Measurement Variables
    title : CCP-3632

    date : 20231031

    starting time : 12.55 h

    label : CCP-3461

    id : 273135

    Solvent : chloroform-D1 (CDCl3)

    temperature : 300.0 K

    PULPROG : zg30

    number of scans : 16 scans

    instrument : spect

    title : CCP-3632

    date : 20231031

    starting time : 14.50 h

    label : CCP-3461

    id : 273135

    Solvent : DMSO

    temperature : 300.0 K

    PULPROG : zg30

    number of scans : 16 scans

    instrument : spect

    Data-Source Molecule ID Data-Source
    103431 surechembl
    29692491 surechembl
    79205 pubchem
    Molport-000-140-658 molport
    The data in this table is sourced from UniChem at EBI.