Dataset

1H nuclear magnetic resonance spectroscopy (1H NMR)

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

Chemical Information

molecular Image
InChI InChI=1S/C12H7Br2N/c13-7-1-3-11-9(5-7)10-6-8(14)2-4-12(10)15-11/h1-6,15H
SMILES Brc1ccc2c(c1)c1cc(Br)ccc1[nH]2
InChI Key FIHILUSWISKVSR-UHFFFAOYSA-N
Molecular Formula C12H7Br2N
Exact Mass 324.999 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/FIHILUSWISKVSR-UHFFFAOYSA-N/CHMO0000593.2
License URL
Source https://www.chemotion-repository.net/inchikey/FIHILUSWISKVSR-UHFFFAOYSA-N/CHMO0000593.2
Version
Author Henrik Tappert
Maintainer Chemotion Repository
Language english
MetadataPublished 2025-02-26
Related Molecule
  • 3,6-dibromo-9H-carbazole
    • Field Value
    Measurement Technique 1H nuclear magnetic resonance spectroscopy
    Measurement Variables
    title : Oct07-2024

    date : 20241007

    starting time : 17.11 h

    label : HT-1576

    id : 328798

    Solvent : chloroform-D1 (CDCl3)

    temperature : 298.0 K

    PULPROG : zg30

    number of scans : 16 scans

    instrument : Avance NEO

    Data-Source Molecule ID Data-Source
    274874 PubChem
    88870 NMRShiftDB
    DTXSID60298163 EPA CompTox Dashboard
    J81.276E Nikkaji
    MCULE-7712492282 Mcule
    ZINC000000120197 ZINC
    MASBUE CCDC
    14874929 PubChem: Thomson Pharma
    SCHEMBL38602 SureChEMBL
    6825-20-3 ACToR
    492668 eMolecules
    CHEMBL5075756 ChEMBL
    CB3430228 ChemicalBook
    The data in this table is sourced from UniChem at EBI.