Dataset

4-Hydroxy-3-Iodo-biphenyl.hsqc

Chemical Info

InChI	InChI=1S/C12H9IO/c13-11-8-10(6-7-12(11)14)9-4-2-1-3-5-9/h1-8,14H
SMILES	OC1=C(I)C=C(C2=CC=CC=C2)C=C1
InChI Key	RXRDOSHIMLSXKG-UHFFFAOYSA-N
Molecular Formula	C12H9IO
Exact Mass	296.100 g/mol

Data and Resources

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Metadata Information

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• Molecule Data-Sources

Field	Value
DOI	10.57992/nmrxiv.p9.s52.d195
License URL	https://creativecommons.org/licenses/by/4.0/legalcode
Source	https://nmrxiv.org/D195
Version
Author
Maintainer
Language	english
MetadataCreated	2024-04-22T16:33:08.103299
MetadataModified	2024-09-23T09:34:28.473537
MetadataPublished	2022-10-28 13:22:44

Field	Value
Measurement Technique	heteronuclear single quantum coherence
Measurement Variables	NMR solvent : CDCl3 acquisition nucleus : ['1H', '13C'] NMR spectrum by dimensionality : 2 NMR probe : Z130037_0004 (CPP BBO 600S3 BB-H&F-D-05 Z ET) Temperature : 297.9984 K magnetic field strength : 14.095010340939984 Tesla number of scans : 2 scans nuclear magnetic resonance pulse sequence : hsqcedetgpsisp Spectral Width : [2.76792880356195, 94.6573766511468] number of data points : 1 points relaxation time measurement : 1.762773 seconds

Data-Source Molecule ID	Data-Source
24724959	PubChem: Thomson Pharma
SCHEMBL326717	SureChEMBL
525406	eMolecules
MCULE-1487478304	Mcule
J338.592B	Nikkaji
4106140	PubChem
ZINC000000400276	ZINC
DTXSID40399384	EPA CompTox Dashboard
The data in this table is sourced from UniChem at EBI.