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

View entire compound with spectra: 1 NMR

Isophthalic acid, 2-bromo-4-fluorophenyl isohexyl ester
SpectraBase Compound ID 9nlyED1KFT6
InChI InChI=1S/C20H20BrFO4/c1-13(2)5-4-10-25-19(23)14-6-3-7-15(11-14)20(24)26-18-9-8-16(22)12-17(18)21/h3,6-9,11-13H,4-5,10H2,1-2H3
InChIKey WQVJYPATQKWXFL-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 IGlGW8LLbHc
Name Isophthalic acid, 2-bromo-4-fluorophenyl isohexyl ester
Comments Computed using HOSE algorithm
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Exact Mass 422.052900283 u
Formula C20H20BrFO4
InChI InChI=1S/C20H20BrFO4/c1-13(2)5-4-10-25-19(23)14-6-3-7-15(11-14)20(24)26-18-9-8-16(22)12-17(18)21/h3,6-9,11-13H,4-5,10H2,1-2H3
InChIKey WQVJYPATQKWXFL-UHFFFAOYSA-N
Molecular Weight 423.278 g/mol
SMILES C1=CC(OC(C2=CC(=CC=C2)C(OCCCC(C)C)=O)=O)=C(C=C1F)Br