1287-16-7

二茂铁基乙酸(1287-16-7)红外图谱(IR2)

产品名称:二茂铁基乙酸

CAS:1287-16-7

分子式:C12H12FeO2

分子量: 244.07

InChI:InChI=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|

Mass

MS-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

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

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