Dataset

1H nuclear magnetic resonance spectroscopy (1H NMR)

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

Chemical Information

molecular Image
InChI InChI=1S/C3H6Br2/c4-2-1-3-5/h1-3H2
SMILES BrCCCBr
InChI Key VEFLKXRACNJHOV-UHFFFAOYSA-N
Molecular Formula C3H6Br2
Exact Mass 201.888 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/VEFLKXRACNJHOV-UHFFFAOYSA-N/CHMO0000593.1
License URL
Source https://www.chemotion-repository.net/inchikey/VEFLKXRACNJHOV-UHFFFAOYSA-N/CHMO0000593.1
Version
Author Fabian Schönle
Maintainer Chemotion Repository
Language english
MetadataPublished 2024-04-30
Related Molecule
  • 1,3-dibromopropane
    • Field Value
    Measurement Technique 1H nuclear magnetic resonance spectroscopy
    Measurement Variables
    title : FAS-Dibrompropan

    date : 20240418

    starting time : 17.31 h

    label : FAS-12

    id : 115897

    Solvent : DMSO

    temperature : 300.0 K

    PULPROG : zg30

    number of scans : 16 scans

    instrument : spect

    title : FAS-Dibrompropan

    date : 20240426

    starting time : 15.13 h

    label : FAS-12

    id : 115897

    Solvent : chloroform-D1 (CDCl3)

    temperature : 300.0 K

    PULPROG : zg30

    number of scans : 16 scans

    instrument : spect

    Data-Source Molecule ID Data-Source
    8001 PubChem
    MCULE-6500110480 Mcule
    10011072 NMRShiftDB
    SCHEMBL2175 SureChEMBL
    16936699 PubChem: Thomson Pharma
    YQR3048IX9 FDA SRS
    479898 eMolecules
    109-64-8 ACToR
    3409 Brenda
    135391 Brenda
    J2.433C Nikkaji
    PAPSOO CCDC
    ZINC000001691289 ZINC
    DTXSID1021902 EPA CompTox Dashboard
    CB6184427 ChemicalBook
    The data in this table is sourced from UniChem at EBI.