Dataset

infrared absorption spectroscopy (IR)

dataset for infrared absorption spectroscopy (IR)

Chemical Information

molecular Image
InChI InChI=1S/C8H6F3NO/c9-8(10,11)7(13)5-1-3-6(12)4-2-5/h1-4H,12H2
SMILES O=C(C(F)(F)F)c1ccc(cc1)N
InChI Key GHGLSQSKVJUUNZ-UHFFFAOYSA-N
Molecular Formula C8H6F3NO
Exact Mass 189.135 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/GHGLSQSKVJUUNZ-UHFFFAOYSA-N/IR
License URL
Source https://www.chemotion-repository.net/inchikey/GHGLSQSKVJUUNZ-UHFFFAOYSA-N/IR
Version
Author Irina Protasova
Maintainer Chemotion Repository
Language english
MetadataPublished 2014-05-27
Related Molecule
  • 1-(4-aminophenyl)-2,2,2-trifluoroethanone
    • Field Value
    Measurement Technique infrared absorption spectroscopy
    Measurement Variables
    Data-Source Molecule ID Data-Source
    J228.986E Nikkaji
    KT8SA3W67Z FDA SRS
    DTXSID50178102 EPA CompTox Dashboard
    ZINC000002547874 ZINC
    916850 eMolecules
    23516-79-2 ACToR
    SCHEMBL1851024 SureChEMBL
    CB3349043 ChemicalBook
    90138 PubChem
    MCULE-6845402211 Mcule
    The data in this table is sourced from UniChem at EBI.