Dataset

13C nuclear magnetic resonance spectroscopy (13C NMR)

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

Chemical Information

molecular Image
InChI InChI=1S/C7H7BrO2/c1-10-5-2-3-7(9)6(8)4-5/h2-4,9H,1H3
SMILES COc1ccc(c(c1)Br)O
InChI Key LTMSUXSPKZRMAB-UHFFFAOYSA-N
Exact Mass 203.033 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/LTMSUXSPKZRMAB-UHFFFAOYSA-N/CHMO0000595
License URL
Source https://www.chemotion-repository.net/inchikey/LTMSUXSPKZRMAB-UHFFFAOYSA-N/CHMO0000595
Version
Author Grace Hunt
Maintainer Chemotion Repository
Language english
MetadataPublished 2024-08-09
Related Molecule
  • 2-bromo-4-methoxyphenol
    • Field Value
    Measurement Technique 13C nuclear magnetic resonance spectroscopy
    Measurement Variables
    Title : GH_17332-11-5_CDCl3

    Date : 20240726

    Start time : 5.50 h

    Label : GEH-67

    ID : 119803

    Solvent : chloroform-D1 (CDCl3)

    Temperature : 298.0 K K

    Puls programme : zgpg30

    Number of scans : 1024

    Instrument : AVIII300

    Data-Source Molecule ID Data-Source
    297382 PubChem
    MCULE-4094166143 Mcule
    CB3717617 ChemicalBook
    933537 eMolecules
    16288559 PubChem: Thomson Pharma
    SCHEMBL320713 SureChEMBL
    17332-11-5 ACToR
    DTXSID70304961 EPA CompTox Dashboard
    ZINC000001673669 ZINC
    J307.702K Nikkaji
    The data in this table is sourced from UniChem at EBI.