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

View entire compound with spectra: 1 NMR

Isophthalic acid, 2-bromo-4-fluorophenyl dodecyl ester
SpectraBase Compound ID JYUYX41MIvr
InChI InChI=1S/C26H32BrFO4/c1-2-3-4-5-6-7-8-9-10-11-17-31-25(29)20-13-12-14-21(18-20)26(30)32-24-16-15-22(28)19-23(24)27/h12-16,18-19H,2-11,17H2,1H3
InChIKey IVPNSBSFCHWQKQ-UHFFFAOYSA-N
Mol Weight 507.4 g/mol
Molecular Formula C26H32BrFO4
Exact Mass 506.146801 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID GYxfbXOd4xb
Name Isophthalic acid, 2-bromo-4-fluorophenyl dodecyl ester
Comments Computed using HOSE algorithm
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Exact Mass 506.146800669 u
Formula C26H32BrFO4
InChI InChI=1S/C26H32BrFO4/c1-2-3-4-5-6-7-8-9-10-11-17-31-25(29)20-13-12-14-21(18-20)26(30)32-24-16-15-22(28)19-23(24)27/h12-16,18-19H,2-11,17H2,1H3
InChIKey IVPNSBSFCHWQKQ-UHFFFAOYSA-N
Molecular Weight 507.440 g/mol
SMILES C1=CC(OC(C2=CC(=CC=C2)C(OCCCCCCCCCCCC)=O)=O)=C(C=C1F)Br