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

View entire compound with spectra: 1 NMR

Isophthalic acid, 2-bromo-4-fluorophenyl octyl ester
SpectraBase Compound ID 2OTLF2YbxdA
InChI InChI=1S/C22H24BrFO4/c1-2-3-4-5-6-7-13-27-21(25)16-9-8-10-17(14-16)22(26)28-20-12-11-18(24)15-19(20)23/h8-12,14-15H,2-7,13H2,1H3
InChIKey ALYMGWWHXHFHFO-UHFFFAOYSA-N
Mol Weight 451.33 g/mol
Molecular Formula C22H24BrFO4
Exact Mass 450.0842 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 2ZHxWjPGx9t
Name Isophthalic acid, 2-bromo-4-fluorophenyl octyl ester
Comments Computed using HOSE algorithm
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Exact Mass 450.084200412 u
Formula C22H24BrFO4
InChI InChI=1S/C22H24BrFO4/c1-2-3-4-5-6-7-13-27-21(25)16-9-8-10-17(14-16)22(26)28-20-12-11-18(24)15-19(20)23/h8-12,14-15H,2-7,13H2,1H3
InChIKey ALYMGWWHXHFHFO-UHFFFAOYSA-N
Molecular Weight 451.332 g/mol
SMILES C1=CC(OC(C2=CC(=CC=C2)C(OCCCCCCCC)=O)=O)=C(C=C1F)Br