Dataset

1H nuclear magnetic resonance spectroscopy (1H NMR)

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

Chemical Information

molecular Image
InChI InChI=1S/C8H9F/c1-6-3-7(2)5-8(9)4-6/h3-5H,1-2H3
SMILES Cc1cc(C)cc(c1)F
InChI Key RCWIWNUVHNAUQC-UHFFFAOYSA-N
Molecular Formula C8H9F
Exact Mass 124.155 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/RCWIWNUVHNAUQC-UHFFFAOYSA-N/CHMO0000593
License URL
Source https://www.chemotion-repository.net/inchikey/RCWIWNUVHNAUQC-UHFFFAOYSA-N/CHMO0000593
Version
Author Simone Gräßle
Maintainer Chemotion Repository
Language english
MetadataPublished 2025-06-10
Related Molecule
  • 1-fluoro-3,5-dimethylbenzene
    • Field Value
    Measurement Technique 1H nuclear magnetic resonance spectroscopy
    Measurement Variables
    date : 2025-05-14

    starting time : 13:50:40 UTC

    creator : Simone Gräßle

    label : CCP-3703

    id : 368295

    Solvent : DMSO

    temperature : 298.000396389268 K

    PULPROG : zg30

    number of scans : 16 scans

    instrument : Avance NEO 400

    Name : TopSpin

    date : 2025-05-14

    starting time : 14:09:55 UTC

    creator : Simone Gräßle

    label : CCP-3703

    id : 368295

    Solvent : CDCl3

    temperature : 297.999168751487 K

    PULPROG : zg30

    number of scans : 16 scans

    instrument : Avance NEO 400

    Name : TopSpin

    Data-Source Molecule ID Data-Source
    521192 PubChem
    CB8100166 ChemicalBook
    SCHEMBL12156 SureChEMBL
    461-97-2 ACToR
    14747601 PubChem: Thomson Pharma
    884497 eMolecules
    V7M PDBe
    J990.564B Nikkaji
    ZINC000002169281 ZINC
    DTXSID70334581 EPA CompTox Dashboard
    The data in this table is sourced from UniChem at EBI.