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

View entire compound with spectra: 1 NMR

Terephthalic acid, 2-bromo-4-fluorophenyl heptyl ester
SpectraBase Compound ID 5dW24LqeP3o
InChI InChI=1S/C21H22BrFO4/c1-2-3-4-5-6-13-26-20(24)15-7-9-16(10-8-15)21(25)27-19-12-11-17(23)14-18(19)22/h7-12,14H,2-6,13H2,1H3
InChIKey YBYOBJUQZFICLU-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 8jp6P2qitA7
Name Terephthalic 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/c1-2-3-4-5-6-13-26-20(24)15-7-9-16(10-8-15)21(25)27-19-12-11-17(23)14-18(19)22/h7-12,14H,2-6,13H2,1H3
InChIKey YBYOBJUQZFICLU-UHFFFAOYSA-N
Molecular Weight 437.305 g/mol
SMILES C(C1=CC=C(C=C1)C(OCCCCCCC)=O)(OC1=CC=C(C=C1Br)F)=O