Dataset

1H nuclear magnetic resonance spectroscopy (1H NMR)

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

Chemical Information

molecular Image
InChI InChI=1S/C22H12Cl2/c23-21-12-8-17(9-13-21)4-6-19-2-1-3-20(16-19)7-5-18-10-14-22(24)15-11-18/h1-3,8-16H
SMILES Clc1ccc(cc1)C#Cc1cccc(c1)C#Cc1ccc(cc1)Cl
InChI Key IBRXMHCSRPIDCX-UHFFFAOYSA-N
Exact Mass 347.237 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/IBRXMHCSRPIDCX-UHFFFAOYSA-N/CHMO0000593
License URL
Source https://www.chemotion-repository.net/inchikey/IBRXMHCSRPIDCX-UHFFFAOYSA-N/CHMO0000593
Version
Author Stefan Bräse
Maintainer Chemotion Repository
Language english
MetadataPublished 2026-02-03
Related Molecule
  • nfdi4chem-mol6119 (Unknown Molecule)
    • Field Value
    Measurement Technique 1H nuclear magnetic resonance spectroscopy
    Measurement Variables
    title : Jul31-2024

    date : 20240731

    starting time : 9.11 h

    label : SAW-50

    id : 314664

    Solvent : chloroform-D1 (CDCl3)

    temperature : 298.0 K

    PULPROG : zg30

    number of scans : 16 scans

    instrument : Avance NEO

    Data-Source Molecule ID Data-Source
    No additional information available for this Dataset.