Dataset

infrared absorption spectroscopy (IR)

dataset for infrared absorption spectroscopy (IR)

Chemical Information

molecular Image
InChI InChI=1S/C8H8BrNO/c1-6(11)10-8-4-2-3-7(9)5-8/h2-5H,1H3,(H,10,11)
SMILES CC(=O)Nc1cccc(c1)Br
InChI Key XXHOHJTVFUJJMT-UHFFFAOYSA-N
Molecular Formula C8H8BrNO
Exact Mass 214.059 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/XXHOHJTVFUJJMT-UHFFFAOYSA-N/IR
License URL
Source https://www.chemotion-repository.net/inchikey/XXHOHJTVFUJJMT-UHFFFAOYSA-N/IR
Version
Author Nicolai Wippert
Maintainer Chemotion Repository
Language english
MetadataPublished 2018-06-19
Related Molecule
  • N-(3-bromophenyl)acetamide
    • Field Value
    Measurement Technique infrared absorption spectroscopy
    Measurement Variables
    Data-Source Molecule ID Data-Source
    659883 eMolecules
    16203513 PubChem: Thomson Pharma
    SCHEMBL264735 SureChEMBL
    621-38-5 ACToR
    ZINC000000062704 ZINC
    DTXSID50211149 EPA CompTox Dashboard
    12123 PubChem
    CB3457571 ChemicalBook
    J94.955H Nikkaji
    HOTDOK CCDC
    MCULE-3401615240 Mcule
    The data in this table is sourced from UniChem at EBI.