bmse011644 NMR Quality Control Of Fragment Libraries For Screening at BMRB

Ethyl 2,4-difluorobenzoate

Ethyl 2,4-difluorobenzoate bmse011644 - Data

NMR Quality Control Of Fragment Libraries For Screening synonyms

Graphical representations:

View large 3D structure

Molecular Formula: C9H8F2O2

Natural Isotopic Abundance Mass: 186.15542639999995

Mono-Isotopic Molecular Masses:

C12N14: 186.049235936
C13N14: 195.07942947800004
C12N15: 186.049235936
C13N15: 195.07942947800004

InChI string: InChI=1S/C9H8F2O2/c1-2-13-9(12)7-4-3-6(10)5-8(7)11/h3-5H,2H2,1H3

IUPAC: ethyl 2,4-difluorobenzoate

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)