Dataset

13C nuclear magnetic resonance spectroscopy (13C NMR)

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

Chemical Information

molecular Image
InChI InChI=1S/C8H7BrO/c9-6-8(10)7-4-2-1-3-5-7/h1-5H,6H2
SMILES BrCC(=O)c1ccccc1
InChI Key LIGACIXOYTUXAW-UHFFFAOYSA-N
Molecular Formula C8H7BrO
Exact Mass 199.045 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/LIGACIXOYTUXAW-UHFFFAOYSA-N/CHMO0000595
License URL
Source https://www.chemotion-repository.net/inchikey/LIGACIXOYTUXAW-UHFFFAOYSA-N/CHMO0000595
Version
Author Simone Gräßle
Maintainer Chemotion Repository
Language english
MetadataPublished 2025-01-08
Related Molecule
  • 2-bromo-1-phenylethanone
    • Field Value
    Measurement Technique 13C nuclear magnetic resonance spectroscopy
    Measurement Variables
    Data-Source Molecule ID Data-Source
    CHEBI:51846 chebi
    FL0 rcsb_pdb
    CHEMBL102953 chembl
    19331717 surechembl
    7621 surechembl
    6259 pubchem
    754Y0U325I fdasrs
    PD136239 probes_and_drugs
    URELEJ CCDC
    107036 brenda
    109412 brenda
    123540 brenda
    218162 brenda
    257634 brenda
    Molport-000-871-759 molport
    7875 bindingdb
    The data in this table is sourced from UniChem at EBI.