Dataset

1H nuclear magnetic resonance spectroscopy (1H NMR)

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

Chemical Information

molecular Image
InChI InChI=1S/C12H11BrO5/c1-7(14)17-9-3-4-10(11(16)6-13)12(5-9)18-8(2)15/h3-5H,6H2,1-2H3
SMILES BrCC(=O)c1ccc(cc1OC(=O)C)OC(=O)C
InChI Key CHFUQFPYYGWTKR-UHFFFAOYSA-N
Molecular Formula C12H11BrO5
Exact Mass 315.117 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/CHFUQFPYYGWTKR-UHFFFAOYSA-N/CHMO0000593
License URL
Source https://www.chemotion-repository.net/inchikey/CHFUQFPYYGWTKR-UHFFFAOYSA-N/CHMO0000593
Version
Author Simone Gräßle
Maintainer Chemotion Repository
Language english
MetadataPublished 2024-08-30
Related Molecule
  • [3-acetyloxy-4-(2-bromoacetyl)phenyl] acetate
    • Field Value
    Measurement Technique 1H nuclear magnetic resonance spectroscopy
    Measurement Variables
    title : SG-V4143 HPLC

    date : 20240306

    starting time : 11.37 h

    label : SG-3563

    id : 297341

    Solvent : chloroform-D1 (CDCl3)

    temperature : 300.0 K

    PULPROG : zg30

    number of scans : 16 scans

    instrument : spect

    Data-Source Molecule ID Data-Source
    SCHEMBL11015630 SureChEMBL
    12746017 PubChem
    The data in this table is sourced from UniChem at EBI.