Dataset

13C nuclear magnetic resonance spectroscopy (13C NMR)

dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR)\n\n

Chemical Info

molecular Image
InChI InChI=1S/C7H4F2O/c8-6-2-1-5(4-10)3-7(6)9/h1-4H
SMILES O=Cc1ccc(c(c1)F)F
InChI Key JPHKMYXKNKLNDF-UHFFFAOYSA-N
Molecular Formula C7H4F2O
Exact Mass 142.103 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/JPHKMYXKNKLNDF-UHFFFAOYSA-N/CHMO0000595
License URL
Source https://www.chemotion-repository.net/inchikey/JPHKMYXKNKLNDF-UHFFFAOYSA-N/CHMO0000595
Version
Author Simone Gräßle
Maintainer Chemotion Repository
Language english
MetadataCreated 2025-03-02T03:10:07.361997
MetadataModified 2025-03-02T03:10:07.362005
MetadataPublished 2025-02-28
Related Molecule
Field Value
Measurement Technique 13C nuclear magnetic resonance spectroscopy
Measurement Variables
Temperature : 300.0 K K

Puls programme : zgpg30

Number of scans : 512

Title : CCP-3826

Date : 20250214

Start time : 14.06 h

Instrument : spect

Label : CCP-3670

ID : 344563

Solvent : chloroform-D1 (CDCl3)

Temperature : 300.0 K K

Puls programme : zgpg30

Number of scans : 512

Title : CCP-3826

Date : 20250214

Start time : 13.31 h

Instrument : spect

Label : CCP-3670

ID : 344563

Solvent : DMSO

Data-Source Molecule ID Data-Source
CB9275911 ChemicalBook
17581 Brenda
34036-07-2 ACToR
16080920 PubChem: Thomson Pharma
493223 eMolecules
J713.117H Nikkaji
DTXSID00343186 EPA CompTox Dashboard
ZINC000000164803 ZINC
20040418 NMRShiftDB
SCHEMBL48607 SureChEMBL
MCULE-1644776479 Mcule
588088 PubChem
The data in this table is sourced from UniChem at EBI.