Dataset

1H nuclear magnetic resonance spectroscopy (1H NMR)

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

Chemical Information

molecular Image
InChI InChI=1S/C9H9BrO/c1-7-2-4-8(5-3-7)9(11)6-10/h2-5H,6H2,1H3
SMILES BrCC(=O)c1ccc(cc1)C
InChI Key KRVGXFREOJHJAX-UHFFFAOYSA-N
Molecular Formula C9H9BrO
Exact Mass 213.071 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/KRVGXFREOJHJAX-UHFFFAOYSA-N/CHMO0000593
License URL
Source https://www.chemotion-repository.net/inchikey/KRVGXFREOJHJAX-UHFFFAOYSA-N/CHMO0000593
Version
Author Simone Gräßle
Maintainer Chemotion Repository
Language english
MetadataPublished 2024-08-30
Related Molecule
  • 2-bromo-1-(4-methylphenyl)ethanone
    • Field Value
    Measurement Technique 1H nuclear magnetic resonance spectroscopy
    Measurement Variables
    title : SG-V4150 (10-13)

    date : 20240308

    starting time : 14.51 h

    label : SG-3574

    id : 298322

    Solvent : chloroform-D1 (CDCl3)

    temperature : 300.0 K

    PULPROG : zg30

    number of scans : 16 scans

    instrument : spect

    Data-Source Molecule ID Data-Source
    DTXSID40210929 EPA CompTox Dashboard
    ZINC000000159088 ZINC
    7878 BindingDB
    J95.050E Nikkaji
    CHEMBL142824 ChEMBL
    PD136235 ProbesDrugs
    15141126 PubChem: Thomson Pharma
    SCHEMBL227355 SureChEMBL
    619-41-0 ACToR
    484138 eMolecules
    10024877 NMRShiftDB
    MCULE-6519586518 Mcule
    69272 PubChem
    CB1116041 ChemicalBook
    The data in this table is sourced from UniChem at EBI.