Ferroceneacetic acid(1287-16-7) MS
Product NameFerroceneacetic acid
CAS1287-16-7
Molecular FormulaC12H12FeO2
Molecular Weight244.07
InChIInChI=1S/C7H7O2.C5H5.Fe/c8-7(9)5-6-3-1-2-4-6;1-2-4-5-3-1;/h1-4H,5H2,(H,8,9);1-5H;
InChIKey DLJGQTUEZOSNKQ-UHFFFAOYSA-N
Smiles[C]1(CC(=O)O)[CH][CH][CH][CH]1.[CH]1[CH][CH][CH][CH]1.[Fe] |^1:0,5,6,7,8,9,10,11,12,13|
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MassMS-KW-0572 ferroceneacetic acid C12H12FeO2 (Mass of molecular ion: 244)
Source Temperature: 170 °C Sample Temperature: 130 °C Direct, 75 eV
18.0 4.8 28.0 1.9 39.0 3.9 44.0 4.7 51.0 2.8 52.0 1.7 54.0 1.7 56.0 26.6 57.0 1.7 65.0 2.3 66.0 2.6 71.0 1.3 73.0 19.2 77.0 4.9 78.0 6.2 79.0 2.8 81.0 4.5 82.0 1.1 93.0 1.0 94.0 3.0 95.0 3.8 105.0 2.1 106.0 13.9 107.0 2.1 115.0 2.4 119.0 3.2 120.0 2.4 121.0 45.2 122.0 8.6 132.0 2.5 133.0 1.5 134.0 11.4 135.0 1.6 138.0 10.7 139.0 1.9 141.0 2.8 142.0 1.5 149.0 2.1 150.0 1.3 151.0 28.2 152.0 2.5 168.0 1.0 172.0 1.2 178.0 3.9 179.0 11.2 180.0 1.2 186.0 1.1 196.0 1.9 197.0 4.1 198.0 4.6 199.0 33.6 200.0 17.2 201.0 2.3 226.0 2.2 242.0 6.6 243.0 1.6 244.0 100.0 245.0 15.9 246.0 1.9
400 MHz in CDCl3
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1H NMR 399.65 MHz C12H12FeO2 0.038 g : 0.5 ml CDCl3 ferroceneacetic acid 
Assign. Shift(ppm)
A 4.21 B 4.12 C 3.398
Hz ppm Int.1681.95 4.208 222 1648.25 4.123 1000 1358.09 3.398 100
in CDCl3
in DMSO-d6
KBr disk
Nujol
