33697-81-3

3-氯-4羟基苯乙酸(33697-81-3)Raman光谱

产品名称:3-氯-4羟基苯乙酸

CAS:33697-81-3

分子式:C8H7ClO3

分子量: 186.59

InChI:InChI=1S/C8H7ClO3/c9-6-3-5(4-8(11)12)1-2-7(6)10/h1-3,10H,4H2,(H,11,12)

InChIKey: IYTUKSIOQKTZEG-UHFFFAOYSA-N

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

Mass

MS-IW-0850          
3-chloro-4-hydroxyphenylacetic acid
C8H7ClO3            (Mass of molecular ion:    186)

   Source Temperature: 170 °C
   Sample Temperature: 120 °C
   Direct, 75 eV

      18.0       2.2
      50.0       1.1
      51.0       8.1
      52.0       1.1
      53.0       1.2
      77.0      18.1
      78.0       2.1
     105.0       5.7
     107.0       2.5
     141.0     100.0
     142.0       8.1
     143.0      33.3
     144.0       2.6
     186.0      34.6
     187.0       3.2
     188.0      11.4
     189.0       1.0

400 MHz in CDCl3

400 MHz in DMSO-d6

¹H NMR	399.65 MHz
C₈ H₇ Cl O₃	saturated in CDCl₃
3-chloro-4-hydroxyphenylacetic acid

    Assign.     Shift(ppm)

      A             7.26
      B             7.088
      C             6.976
      D             7.0
      E             3.563

     Hz     ppm     Int.

   2902.71   7.264    329
   2900.63   7.258    312
   2838.87   7.104    134
   2836.67   7.098    124
   2830.44   7.083    188
   2828.37   7.078    178
   2791.50   6.985    432
   2783.08   6.964    307
   1424.19   3.564   1000

¹H NMR	399.65 MHz
C₈ H₇ Cl O₃	0.040 g : 0.5 ml DMSO-d₆
3-chloro-4-hydroxyphenylacetic acid

    Assign.     Shift(ppm)

      A            11.
      B            10.
      C             7.228
      D             7.017
      E             6.917
      F             3.469

     Hz     ppm     Int.

   2890.00   7.232    385
   2887.99   7.227    386
   2810.51   7.033    170
   2808.31   7.027    158
   2802.26   7.012    238
   2800.07   7.007    228
   2772.04   6.937     22
   2768.01   6.927    475
   2763.80   6.916     29
   2759.59   6.906    336
   1386.57   3.470   1000
   1374.48   3.440     21

in CDCl3

in DMSO-d6