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

View entire compound with spectra: 1 NMR

Phthalic acid, 2-bromo-4-fluorophenyl hexyl ester
SpectraBase Compound ID 9aaBjPAWHJh
InChI InChI=1S/C20H20BrFO4/c1-2-3-4-7-12-25-19(23)15-8-5-6-9-16(15)20(24)26-18-11-10-14(22)13-17(18)21/h5-6,8-11,13H,2-4,7,12H2,1H3
InChIKey WEAPQNAXRMSWEY-UHFFFAOYSA-N
Mol Weight 423.28 g/mol
Molecular Formula C20H20BrFO4
Exact Mass 422.0529 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID FYrFwNWZqUB
Name Phthalic acid, 2-bromo-4-fluorophenyl hexyl ester
Comments Computed using HOSE algorithm
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Exact Mass 422.052900283 u
Formula C20H20BrFO4
InChI InChI=1S/C20H20BrFO4/c1-2-3-4-7-12-25-19(23)15-8-5-6-9-16(15)20(24)26-18-11-10-14(22)13-17(18)21/h5-6,8-11,13H,2-4,7,12H2,1H3
InChIKey WEAPQNAXRMSWEY-UHFFFAOYSA-N
Molecular Weight 423.278 g/mol
SMILES CCCCCCOC(C1=CC=CC=C1C(OC1=CC=C(C=C1Br)F)=O)=O