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Phthalic acid, 2-bromo-4-fluorophenyl heptyl ester

View entire compound with spectra: 1 NMR

Phthalic acid, 2-bromo-4-fluorophenyl heptyl ester
SpectraBase Compound ID 6kUDPoVW2hC
InChI InChI=1S/C21H22BrFO4/c1-2-3-4-5-8-13-26-20(24)16-9-6-7-10-17(16)21(25)27-19-12-11-15(23)14-18(19)22/h6-7,9-12,14H,2-5,8,13H2,1H3
InChIKey CLHWQBBUSAIXFC-UHFFFAOYSA-N
Mol Weight 437.31 g/mol
Molecular Formula C21H22BrFO4
Exact Mass 436.06855 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID LWSIzCzCakX
Name Phthalic acid, 2-bromo-4-fluorophenyl heptyl ester
Comments Computed using HOSE algorithm
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Exact Mass 436.068550347 u
Formula C21H22BrFO4
InChI InChI=1S/C21H22BrFO4/c1-2-3-4-5-8-13-26-20(24)16-9-6-7-10-17(16)21(25)27-19-12-11-15(23)14-18(19)22/h6-7,9-12,14H,2-5,8,13H2,1H3
InChIKey CLHWQBBUSAIXFC-UHFFFAOYSA-N
Molecular Weight 437.305 g/mol
SMILES CCCCCCCOC(C1=CC=CC=C1C(OC1=CC=C(C=C1Br)F)=O)=O