Dataset

13C nuclear magnetic resonance spectroscopy (13C NMR)

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

Chemical Information

molecular Image
InChI InChI=1S/C8H6BrFO2/c9-4-8(12)6-2-1-5(10)3-7(6)11/h1-3,11H,4H2
SMILES BrCC(=O)c1ccc(cc1O)F
InChI Key QWYCXHKZADAVSG-UHFFFAOYSA-N
Exact Mass 233.034 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/QWYCXHKZADAVSG-UHFFFAOYSA-N/CHMO0000595
License URL
Source https://www.chemotion-repository.net/inchikey/QWYCXHKZADAVSG-UHFFFAOYSA-N/CHMO0000595
Version
Author Stefan Bräse
Maintainer Chemotion Repository
Language english
MetadataPublished 2026-01-21
Related Molecule
  • 2-bromo-1-(4-fluoro-2-hydroxyphenyl)ethanone
    • Field Value
    Measurement Technique 13C nuclear magnetic resonance spectroscopy
    Measurement Variables
    Date : 2025-06-25

    Start time : 20:15:53 UTC

    Creator : Simone Gräßle

    Label : SG-4000

    ID : 372521

    Solvent : CDCl3

    Temperature : 300.0002 K K

    Puls programme : zgpg30

    Number of scans : 1024

    Instrument : spect

    Name : TopSpin

    Data-Source Molecule ID Data-Source
    1701610 surechembl
    26986071 pubchem
    Molport-001-776-967 molport
    The data in this table is sourced from UniChem at EBI.