Dataset

1H nuclear magnetic resonance spectroscopy (1H NMR)

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

Chemical Information

molecular Image
InChI InChI=1S/C10H11BrO4/c1-13-7-4-6(10(12)15-3)5-8(14-2)9(7)11/h4-5H,1-3H3
SMILES COC(=O)c1cc(OC)c(c(c1)OC)Br
InChI Key DBPNSECLVZPWET-UHFFFAOYSA-N
Exact Mass 275.096 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/DBPNSECLVZPWET-UHFFFAOYSA-N/CHMO0000593
License URL
Source https://www.chemotion-repository.net/inchikey/DBPNSECLVZPWET-UHFFFAOYSA-N/CHMO0000593
Version
Author Simone Gräßle
Maintainer Chemotion Repository
Language english
MetadataPublished 2026-03-30
Related Molecule
  • methyl 4-bromo-3,5-dimethoxybenzoate
    • Field Value
    Measurement Technique 1H nuclear magnetic resonance spectroscopy
    Measurement Variables
    date : 2026-02-19

    starting time : 13:37:16 UTC

    creator : Sylvia Vanderheiden-Schroen

    Solvent : CDCl3

    temperature : 298.002252817133 K

    PULPROG : zg30

    number of scans : 16 scans

    instrument : Avance NEO 400

    Name : TopSpin

    date : 2026-02-19

    starting time : 13:54:10 UTC

    creator : Sylvia Vanderheiden-Schroen

    Solvent : DMSO

    temperature : 297.998629788559 K

    PULPROG : zg30

    number of scans : 16 scans

    instrument : Avance NEO 400

    Name : TopSpin

    Data-Source Molecule ID Data-Source
    731344 surechembl
    117713 pubchem
    QBO0R34RWA fdasrs
    ZIPCAE CCDC
    DTXSID40180693 comptox
    Molport-000-517-566 molport
    The data in this table is sourced from UniChem at EBI.