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/c1-5-2-3-6(7)8-4-5/h2-4H,1H3
SMILES Brc1ccc(cn1)C
InChI Key YWNJQQNBJQUKME-UHFFFAOYSA-N
Molecular Formula C6H6BrN
Exact Mass 172.023 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/YWNJQQNBJQUKME-UHFFFAOYSA-N/CHMO0000593
License URL
Source https://www.chemotion-repository.net/inchikey/YWNJQQNBJQUKME-UHFFFAOYSA-N/CHMO0000593
Version
Author Simone Gräßle
Maintainer Chemotion Repository
Language english
MetadataPublished 2023-09-14
Related Molecule
  • 2-bromo-5-methylpyridine
    • Field Value
    Measurement Technique 1H nuclear magnetic resonance spectroscopy
    Measurement Variables
    Data-Source Molecule ID Data-Source
    16902402 PubChem: Thomson Pharma
    3510-66-5 ACToR
    493047 eMolecules
    SCHEMBL189127 SureChEMBL
    DTXSID50188600 EPA CompTox Dashboard
    CB4296575 ChemicalBook
    ZINC000000409192 ZINC
    MCULE-2173362876 Mcule
    GACXEQ CCDC
    J236.669J Nikkaji
    20027632 NMRShiftDB
    564216 PubChem
    The data in this table is sourced from UniChem at EBI.