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

View entire compound with spectra: 1 NMR

Isophthalic acid, 2-bromo-4-fluorophenyl hexyl ester
SpectraBase Compound ID CUcBZDlcxaB
InChI InChI=1S/C20H20BrFO4/c1-2-3-4-5-11-25-19(23)14-7-6-8-15(12-14)20(24)26-18-10-9-16(22)13-17(18)21/h6-10,12-13H,2-5,11H2,1H3
InChIKey BHLOHLJZQKAFNK-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 3XSmdbEpvlG
Name Isophthalic 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/c1-2-3-4-5-11-25-19(23)14-7-6-8-15(12-14)20(24)26-18-10-9-16(22)13-17(18)21/h6-10,12-13H,2-5,11H2,1H3
InChIKey BHLOHLJZQKAFNK-UHFFFAOYSA-N
Molecular Weight 423.278 g/mol
SMILES C1=CC(OC(C2=CC(=CC=C2)C(OCCCCCC)=O)=O)=C(C=C1F)Br