Dataset

1H nuclear magnetic resonance spectroscopy (1H NMR)

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

Chemical Info

molecular Image
InChI InChI=1S/C8H7FO2/c1-5(10)7-3-2-6(9)4-8(7)11/h2-4,11H,1H3
SMILES Fc1ccc(c(c1)O)C(=O)C
InChI Key HLTBTUXAMVOKIH-UHFFFAOYSA-N
Exact Mass 154.138 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/HLTBTUXAMVOKIH-UHFFFAOYSA-N/CHMO0000593
License URL
Source https://www.chemotion-repository.net/inchikey/HLTBTUXAMVOKIH-UHFFFAOYSA-N/CHMO0000593
Version
Author Simone Gräßle
Maintainer Chemotion Repository
Language english
MetadataPublished 2025-07-21
Related Molecule
  • 1-(4-fluoro-2-hydroxyphenyl)ethanone
    • Field Value
    Measurement Technique CHMO:0000593
    Measurement Variables
    date : 2025-06-17

    starting time : 13:45:09 UTC

    creator : Simone Gräßle

    label : CCP-3714

    id : 372701

    Solvent : CDCl3

    temperature : 297.996773360694 K

    PULPROG : zg30

    number of scans : 16 scans

    instrument : Avance NEO 400

    Name : TopSpin

    date : 2025-06-17

    starting time : 14:15:30 UTC

    creator : Simone Gräßle

    label : CCP-3714

    id : 372701

    Solvent : DMSO

    temperature : 298.000246677344 K

    PULPROG : zg30

    number of scans : 16 scans

    instrument : Avance NEO 400

    Name : TopSpin

    Data-Source Molecule ID Data-Source
    MIXYAU CCDC
    J1.026.010H Nikkaji
    DTXSID30371992 EPA CompTox Dashboard
    20040723 NMRShiftDB
    MCULE-9547611899 Mcule
    ZINC000002512486 ZINC
    CB5147045 ChemicalBook
    511713 eMolecules
    SCHEMBL537488 SureChEMBL
    15785950 PubChem: Thomson Pharma
    2737326 PubChem
    1481-27-2 ACToR
    The data in this table is sourced from UniChem at EBI.