Dataset

1H nuclear magnetic resonance spectroscopy (1H NMR)

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

Chemical Information

molecular Image
InChI InChI=1S/C18H14FOP/c19-17-13-7-8-14-18(17)21(20,15-9-3-1-4-10-15)16-11-5-2-6-12-16/h1-14H
SMILES Fc1ccccc1P(=O)(c1ccccc1)c1ccccc1
InChI Key MTSVGCFANKMACF-UHFFFAOYSA-N
Exact Mass 296.275 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/MTSVGCFANKMACF-UHFFFAOYSA-N/CHMO0000593
License URL
Source https://www.chemotion-repository.net/inchikey/MTSVGCFANKMACF-UHFFFAOYSA-N/CHMO0000593
Version
Author Stefan Bräse
Maintainer Chemotion Repository
Language english
MetadataPublished 2025-09-09
Related Molecule
Field Value
Measurement Technique 1H nuclear magnetic resonance spectroscopy
Measurement Variables
date : 2025-08-15

starting time : 06:51:55 UTC

creator : Adrian Daniel Hund

label : ADH-21

id : 370338

Solvent : CDCl3

temperature : 298.0007 K

PULPROG : zg30

number of scans : 16 scans

instrument : Avance NEO

Name : TopSpin

Data-Source Molecule ID Data-Source
13005284 PubChem
DTXSID20514856 EPA CompTox Dashboard
ZINC000095611999 ZINC
SCHEMBL780209 SureChEMBL
The data in this table is sourced from UniChem at EBI.