3,3'-DICHLOROPIVALIC ACID(67329-11-7) MS

Product Name3,3'-DICHLOROPIVALIC ACID

CAS 67329-11-7

Molecular FormulaC5H8Cl2O2

Molecular Weight171.02

InChIInChI=1S/C5H8Cl2O2/c1-5(2-6,3-7)4(8)9/h2-3H2,1H3,(H,8,9)

InChIKey DDSPBKFTRPWDLI-UHFFFAOYSA-N

SmilesC(O)(=O)C(CCl)(C)CCl

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Mass

MS-NW-6509          
2,2-bis(chloromethyl)propionic acid
C5H8Cl2O2           (Mass of molecular ion:    170)

   Source Temperature: 250 °C
   Sample Temperature: 190 °C
   Reservoir, 75 eV

      14.0       1.1
      15.0       3.5
      18.0       1.8
      26.0       5.4
      27.0      38.5
      28.0       5.3
      29.0      30.9
      31.0       2.8
      35.0       3.1
      36.0      23.3
      37.0       4.7
      38.0       8.4
      39.0      68.1
      40.0       8.6
      41.0      82.5
      42.0       5.3
      43.0      10.4
      44.0      13.1
      45.0      21.2
      47.0       1.7
      48.0       1.7
      49.0      23.6
      50.0       4.9
      51.0       8.4
      52.0       3.1
      53.0      61.5
      54.0      22.6
      55.0      74.8
      56.0       3.9
      57.0      10.6
      58.0       1.0
      60.0       1.0
      61.0       3.8
      62.0       4.3
      63.0      40.7
      64.0       2.4
      65.0      12.7
      68.0       1.0
      69.0      31.7
      70.0       2.6
      71.0       5.5
      73.0       3.3
      74.0       1.2
      75.0      14.6
      76.0       1.3
      77.0       6.7
      81.0       4.2
      83.0       6.1
      85.0      16.3
      86.0       2.9
      87.0       1.6
      88.0       2.5
      89.0      61.6
      90.0      67.5
      91.0      22.4
      92.0      22.9
      93.0       2.5
      97.0       1.6
      98.0      13.1
      99.0      54.8
     100.0       3.6
     103.0       9.1
     104.0       7.0
     105.0       3.6
     106.0       2.4
     116.0       1.1
     119.0       2.1
     121.0     100.0
     122.0       4.7
     123.0      31.5
     124.0       5.1
     125.0      19.9
     126.0       3.3
     127.0      12.4
     128.0       1.0
     129.0       2.0
     134.0      10.6
     135.0      70.0
     136.0       7.2
     137.0      22.9
     138.0       1.4
     155.0       1.3

90 MHz in CDCl3

¹H NMR	89.56 MHz
C₅ H₈ Cl₂ O₂	0.047 g : 0.5 ml CDCl₃
2,2-bis(chloromethyl)propionic acid

    Assign.     Shift(ppm)

      A            11.66
      B     *1      3.86
      C     *1      3.77
      D             1.423
     
     J(B,C)=11.3HZ.

     Hz     ppm     Int.

   1044.10  11.659    104
    355.64   3.971     87
    344.27   3.845    503
    339.06   3.786    566
    327.70   3.660     93
    127.49   1.424   1000

in CDCl3

KBr disc

nujol mull

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