Dataset

infrared absorption spectroscopy (IR)

dataset for infrared absorption spectroscopy (IR)

Chemical Information

molecular Image
InChI InChI=1S/C12H11BrO5/c1-7(14)17-10-4-3-5-11(18-8(2)15)12(10)9(16)6-13/h3-5H,6H2,1-2H3
SMILES BrCC(=O)c1c(cccc1OC(=O)C)OC(=O)C
InChI Key MNINUXVBVLVPGN-UHFFFAOYSA-N
Molecular Formula C12H11BrO5
Exact Mass 315.117 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/MNINUXVBVLVPGN-UHFFFAOYSA-N/CHMO0000630
License URL
Source https://www.chemotion-repository.net/inchikey/MNINUXVBVLVPGN-UHFFFAOYSA-N/CHMO0000630
Version
Author Simone Gräßle
Maintainer Chemotion Repository
Language english
MetadataPublished 2024-08-30
Related Molecule
  • [3-acetyloxy-2-(2-bromoacetyl)phenyl] acetate
    • Field Value
    Measurement Technique infrared absorption spectroscopy
    Measurement Variables
    Data-Source Molecule ID Data-Source
    11381474 PubChem
    SCHEMBL5707733 SureChEMBL
    16475334 PubChem: Thomson Pharma
    J1.683.090I Nikkaji
    The data in this table is sourced from UniChem at EBI.