Dataset

4-2-2-2-trifluoroethoxy-benzenamine.hmqc

Chemical Information

molecular Image
InChI InChI=1S/C8H8F3NO/c9-8(10,11)5-13-7-3-1-6(12)2-4-7/h1-4H,5,12H2
SMILES NC1=CC=C(OCC(F)(F)F)C=C1
InChI Key OXFDNUZWKFKMSB-UHFFFAOYSA-N
Molecular Formula C8H8F3NO
Exact Mass 191.150 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.57992/nmrxiv.p50.s270.d1582
License URL https://creativecommons.org/licenses/by/4.0/legalcode
Source https://nmrxiv.org/D1582
Version
Author Doura Tomohiro, An Qi, Sugihara Fuminori, Matsuda Tetsuya, Sando Shinsuke
Maintainer
Language english
MetadataPublished 2023-12-26 22:12:24
Related Molecule
  • 4-(2,2,2-trifluoroethoxy)aniline
    • Field Value
    Measurement Technique heteronuclear multiple quantum coherence
    Measurement Variables
    NMR solvent : DMSO

    acquisition nucleus : ['1H', '13C']

    NMR spectrum by dimensionality : 2

    NMR probe : ['5 mm TBI 1H/31P/D-BB Z-GRD Z8704/0003', None]

    Temperature : [298.3, 300] K

    magnetic field strength : 14.096654402599738 Tesla

    number of scans : [8, 1] scans

    nuclear magnetic resonance pulse sequence : ['hmqcgpqf', 'zg30']

    Spectral Width : [9.68664805551337, 200.013327619475]

    number of data points : 11 points

    relaxation time measurement : 1.8 seconds

    Data-Source Molecule ID Data-Source
    2777119 PubChem
    MCULE-7759311440 Mcule
    ZINC000002555218 ZINC
    J2.992.212H Nikkaji
    CB31500157 ChemicalBook
    DTXSID30380382 EPA CompTox Dashboard
    60004996 NMRShiftDB
    SCHEMBL9682 SureChEMBL
    871203 eMolecules
    The data in this table is sourced from UniChem at EBI.