351-35-9

间三氟甲基苯乙酸(351-35-9)Raman光谱

产品名称:间三氟甲基苯乙酸

CAS:351-35-9

分子式:C9H7F3O2

分子量: 204.15

InChI:InChI=1S/C9H7F3O2/c10-9(11,12)7-3-1-2-6(4-7)5-8(13)14/h1-4H,5H2,(H,13,14)

InChIKey: BLXXCCIBGGBDHI-UHFFFAOYSA-N

Smiles:C1(CC(O)=O)=CC=CC(C(F)(F)F)=C1

Mass

MS-NW-6780          
(alpha,alpha,alpha-trifluoro-m-tolyl)acetic acid
C9H7F3O2            (Mass of molecular ion:    204)

   Source Temperature: 200 °C
   Sample Temperature: 190 °C
   Reservoir, 75 eV

      38.0       1.2
      39.0       3.6
      45.0       3.2
      50.0       1.9
      51.0       2.4
      57.0       1.3
      62.0       2.2
      63.0       4.9
      64.0       1.1
      65.0       1.1
      69.0       1.7
      75.0       1.9
      77.0       1.0
      83.0       2.1
      87.0       1.1
      88.0       1.1
      89.0       4.4
      90.0       1.9
      91.0      25.6
      92.0       2.1
      99.0       1.4
     107.0       1.7
     108.0       1.2
     109.0      14.9
     110.0       1.3
     113.0       1.3
     114.0       1.4
     119.0       6.5
     127.0       1.9
     137.0       1.0
     138.0       1.6
     139.0       2.8
     140.0       4.6
     157.0       1.1
     158.0       3.5
     159.0     100.0
     160.0      22.2
     161.0       1.7
     185.0       8.5
     186.0       2.1
     204.0      39.6
     205.0       4.1

90 MHz in DMSO-d6

400 MHz in DMSO-d6

¹H NMR	89.56 MHz
C₉ H₇ F₃ O₂	0.041 g : 0.5 ml DMSO-d₆
(alpha,alpha,alpha-trifluoro-m-tolyl)acetic acid

    Assign.     Shift(ppm)

      A            12.46
      B          7.64 to 7.53
      C             3.731

     Hz     ppm     Int.

   1119.73  12.503     33
   1119.38  12.499     33
   1118.87  12.493     39
   1117.76  12.481     55
   1116.56  12.468     75
   1116.05  12.462     77
   1115.63  12.457     78
   1115.11  12.451     72
   1114.43  12.444     65
   1112.38  12.421     34
    684.19   7.640    267
    683.25   7.629    243
    679.06   7.583    828
    678.30   7.574    804
    675.13   7.539     47
    336.84   3.762     38
    334.19   3.732   1000

¹H NMR	399.65 MHz
C₉ H₇ F₃ O₂	0.038 g : 0.5 ml DMSO-d₆
(alpha,alpha,alpha-trifluoro-m-tolyl)acetic acid

    Assign.     Shift(ppm)

      A            12.52
      B             7.66
      C             7.62
      D             7.59
      E             7.562
      F             3.742

     Hz     ppm     Int.

   5003.38  12.520     68
   3059.43   7.656    252
   3048.07   7.627    100
   3047.52   7.626     98
   3040.56   7.609    185
   3039.10   7.605    136
   3037.08   7.600     90
   3035.44   7.596     70
   3030.67   7.584    210
   3029.39   7.581    258
   3026.09   7.572    274
   3022.98   7.565     25
   3021.88   7.562     25
   3018.95   7.554    158
   3011.44   7.536     46
   1502.51   3.760     23
   1495.37   3.742   1000

in DMSO-d6