Dataset

1H nuclear magnetic resonance spectroscopy (1H NMR)

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

Chemical Information

molecular Image
InChI InChI=1S/C22H12F2/c23-21-13-9-19(10-14-21)7-5-17-1-2-18(4-3-17)6-8-20-11-15-22(24)16-12-20/h1-4,9-16H
SMILES Fc1ccc(cc1)C#Cc1ccc(cc1)C#Cc1ccc(cc1)F
InChI Key OROSXRIWOQFUHV-UHFFFAOYSA-N
Exact Mass 314.327 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/OROSXRIWOQFUHV-UHFFFAOYSA-N/CHMO0000593
License URL
Source https://www.chemotion-repository.net/inchikey/OROSXRIWOQFUHV-UHFFFAOYSA-N/CHMO0000593
Version
Author Stefan Bräse
Maintainer Chemotion Repository
Language english
MetadataPublished 2026-02-03
Related Molecule
  • 1,4-bis[2-(4-fluorophenyl)ethynyl]benzene
    • Field Value
    Measurement Technique 1H nuclear magnetic resonance spectroscopy
    Measurement Variables
    date : 2025-06-18

    starting time : 15:08:35 UTC

    creator : Aleksandra Vranic

    label : AVC-428

    id : 268261

    Solvent : CDCl3

    temperature : 297.9975 K

    PULPROG : zg30

    number of scans : 32 scans

    instrument : Avance NEO

    Name : TopSpin

    Data-Source Molecule ID Data-Source
    7717366 surechembl
    4677208 pubchem
    Molport-003-897-231 molport
    The data in this table is sourced from UniChem at EBI.