1,1'-FERROCENEDICARBOXYLIC ACID(1293-87-4) MS
Product Name1,1'-FERROCENEDICARBOXYLIC ACID
CAS1293-87-4
Molecular FormulaC12H10FeO410*
Molecular Weight274.05
InChIInChI=1S/2C6H5O2.Fe/c2*7-6(8)5-3-1-2-4-5;/h2*1-4H,(H,7,8);
InChIKey ISVVAJYTLASNEJ-UHFFFAOYSA-N
Smiles[C]1([CH][CH][CH][CH]1)C(=O)O.[C]1([CH][CH][CH][CH]1)C(=O)O.[Fe] |^1:0,1,2,3,4,8,9,10,11,12|
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MassMS-NW-3812 1,1'-ferrocenedicarboxylic acid C12H10FeO4 (Mass of molecular ion: 274)
Source Temperature: 230 °C Sample Temperature: 200 °C Direct, 75 eV
17.0 1.0 18.0 5.1 27.0 1.7 28.0 2.7 31.0 1.0 38.0 2.8 39.0 10.6 44.0 2.9 51.0 1.0 53.0 1.0 54.0 2.0 56.0 29.8 57.0 1.8 62.0 1.5 63.0 10.3 64.0 21.5 65.0 5.2 66.0 2.0 71.0 1.0 73.0 13.5 77.0 1.1 81.0 4.7 92.0 68.1 93.0 5.8 94.0 3.2 102.0 1.0 118.0 1.5 119.0 3.5 120.0 4.4 121.0 1.8 127.0 1.8 128.0 12.2 129.0 2.8 137.0 5.6 138.0 5.7 155.0 1.3 157.0 1.5 158.0 1.3 164.0 2.0 165.0 8.8 166.0 1.0 182.0 2.5 183.0 2.2 184.0 6.6 185.0 2.0 186.0 1.2 210.0 5.5 211.0 1.1 212.0 81.4 213.0 12.0 214.0 1.3 228.0 1.3 230.0 2.0 256.0 3.5 257.0 1.3 272.0 7.5 273.0 1.1 274.0 100.0 275.0 15.7 276.0 2.2
400 MHz in DMSO-d6
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1H NMR 399.65 MHz C12 H10 Fe O4 0.040 g : 0.5 ml DMSO-d6 1,1'-ferrocenedicarboxylic acid 
Assign. Shift(ppm)
A 12. B 4.703 C 4.445
Hz ppm Int.1879.78 4.704 1000 1776.78 4.446 968
in DMSO-d6
KBr disc
nujol mull
TI(III) COMPLEX, IN CH3(C6H5)/C6H6, 77K, Q-BAND
TI(III) COMPLEX, IN CH3(C6H5)/C6H6, 77K, S-BAND
TI(III) COMPLEX, IN CH3(C6H5)/C6H6, 77K, X-BAND
