Dataset

13C nuclear magnetic resonance spectroscopy (13C NMR)

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

Chemical Information

molecular Image
InChI InChI=1S/C8H7Br3/c9-4-6-1-2-7(5-10)8(11)3-6/h1-3H,4-5H2
SMILES BrCc1ccc(c(c1)Br)CBr
InChI Key QOTLBTLQTHPRIW-UHFFFAOYSA-N
Molecular Formula C8H7Br3
Exact Mass 342.853 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/QOTLBTLQTHPRIW-UHFFFAOYSA-N/CHMO0000595
License URL
Source https://www.chemotion-repository.net/inchikey/QOTLBTLQTHPRIW-UHFFFAOYSA-N/CHMO0000595
Version
Author Tilman Hans Köhler
Maintainer Chemotion Repository
Language english
MetadataPublished 2024-05-21
Related Molecule
  • 2-bromo-1,4-bis(bromomethyl)benzene
    • Field Value
    Measurement Technique 13C nuclear magnetic resonance spectroscopy
    Measurement Variables
    Title : Jan19-2024

    Date : 20240120

    Start time : 21.25 h

    Label : KT-660

    ID : 291403

    Solvent : chloroform-D1 (CDCl3)

    Temperature : 298.0 K K

    Puls programme : zgpg30

    Number of scans : 1024

    Instrument : Avance NEO

    Data-Source Molecule ID Data-Source
    3373171 surechembl
    262239 pubchem
    VEJRAF CCDC
    DTXSID70294272 comptox
    The data in this table is sourced from UniChem at EBI.