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-fluoro-5-methylbenzonitrile

3-fluoro-5-methylbenzonitrile bmse012538 - Data

3-fluoro-5-methylbenzonitrile synonyms

Wikipedia:

Graphical representations:

3-fluoro-5-methylbenzonitrile

View large 3D structure

Molecular Formula: C8H6FN

Natural Isotopic Abundance Mass: 135.1383432

Mono-Isotopic Molecular Masses:

  • C12N14: 135.048427417
  • C13N14: 143.07526612100003
  • C12N15: 136.04546231
  • C13N15: 144.07230101400003

InChI string: InChI=1S/C8H6FN/c1-6-2-7(5-10)4-8(9)3-6/h2-4H,1H3

IUPAC: b'3-Fluoro-5-methylbenzonitrile'

EU-OPENSCREEN: EOS103323

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)