BMRB

Biological Magnetic Resonance Data Bank


A Repository for Data from NMR Spectroscopy on Proteins, Peptides, Nucleic Acids, and other Biomolecules 		Member of WWPDB

3-ethoxy-4-hydroxybenzonitrile

3-ethoxy-4-hydroxybenzonitrile bmse011961 - Data

3-ethoxy-4-hydroxybenzonitrile synonyms

Wikipedia:

Graphical representations:

3-ethoxy-4-hydroxybenzonitrile

View large 3D structure

Molecular Formula: C9H9NO2

Natural Isotopic Abundance Mass: 163.17326

Mono-Isotopic Molecular Masses:

  • C12N14: 163.063328533
  • C13N14: 172.09352207500004
  • C12N15: 164.060363426
  • C13N15: 173.09055696800004

InChI string: InChI=1S/C9H9NO2/c1-2-12-9-5-7(6-10)3-4-8(9)11/h3-5,11H,2H2,1H3

IUPAC: b'3-ethoxy-4-hydroxybenzonitrile'

EU-OPENSCREEN: EOS102672

Reference data were obtained primarily from the PubChem database.

Three dimensional molecular rendering uses Jmol.

InChI string and atom numbering calculated using ALATIS (Hesam Dashti, William M. Westler, John L. Markley, Hamid R. Eghbalnia, "Unique identifiers for small molecules enable rigorous labeling of their atoms", Scientific Data 4, Article number: 170073 (2017), doi:10.1038/sdata.2017.73, https://www.nature.com/articles/sdata201773)