2-(trifluoromethoxy)benzoic Acid

2-(trifluoromethoxy)benzoic Acid bmse011758 - Data

NMR Quality Control Of Fragment Libraries For Screening synonyms

Wikipedia:

Graphical representations:

NMR

View large 3D structure

Molecular Formula: C8H5F3O3

Natural Isotopic Abundance Mass: 206.1187096

Mono-Isotopic Molecular Masses:

  • C12N14: 206.01907868
  • C13N14: 214.04591738400003
  • C12N15: 206.01907868
  • C13N15: 214.04591738400003

InChI string: InChI=1S/C8H5F3O3/c9-8(10,11)14-6-4-2-1-3-5(6)7(12)13/h1-4H,(H,12,13)

IUPAC: 2-(trifluoromethoxy)benzoic acid

wwPDB CCD: K2P

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)