86-39-5

2-氯噻噸酮(86-39-5)核磁圖(¹HNMR)

產品名稱:2-氯噻噸酮

CAS:86-39-5

分子式:C13H7ClOS

分子量: 246.71

InChI:InChI=1S/C13H7ClOS/c14-8-5-6-12-10(7-8)13(15)9-3-1-2-4-11(9)16-12/h1-7H

InChIKey: ZCDADJXRUCOCJE-UHFFFAOYSA-N

Smiles:C1(=O)C2=C(C=CC=C2)SC2=C1C=C(Cl)C=C2

Mass

MS-KW-0495          
2-chlorothioxanthen-9-one
C13H7ClOS           (Mass of molecular ion:    246)

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

      50.0       1.4
      62.0       1.1
      63.0       2.7
      69.0       4.3
      74.0       1.8
      75.0       2.1
      76.0       1.0
      78.0       1.2
      82.0       1.5
      91.0      13.3
      91.5       5.0
      92.0       1.3
      96.0       1.5
     105.0       4.8
     105.5       2.9
     106.0       1.1
     107.0       1.5
     108.0       2.7
     109.0       5.4
     110.0       2.4
     113.0       1.0
     123.0       6.0
     123.5       1.2
     124.0       2.3
     137.0       1.4
     138.0       2.9
     139.0      13.9
     140.0       1.7
     142.0       1.2
     173.0       1.5
     182.0       4.9
     183.0       7.8
     184.0       1.4
     186.0       1.2
     211.0       1.7
     217.0       1.8
     218.0      28.0
     219.0       4.6
     220.0      10.6
     221.0       1.5
     245.0       1.4
     246.0     100.0
     247.0      15.6
     248.0      37.6
     249.0       5.6
     250.0       1.9

400 MHz in CDCl3

¹H NMR	399.65 MHz
C₁₃ H₇ Cl O S	0.039 g : 0.5 ml CDCl₃
2-chlorothioxanthen-9-one

    Assign.     Shift(ppm)

      A             8.548
      B             8.515
      C             7.589
      D             7.508
      E             7.51
      F             7.46
      G             7.45
     
     ASSIGNED BY C-H COSY.

     Hz     ppm     Int.

   3421.26   8.561    244
   3420.78   8.560    249
   3419.80   8.557    271
   3419.31   8.556    241
   3413.21   8.541    259
   3412.72   8.540    261
   3411.62   8.537    278
   3411.25   8.536    251
   3404.66   8.520    539
   3404.30   8.519    507
   3402.22   8.514    536
   3042.72   7.614    136
   3041.26   7.610    136
   3035.77   7.597    189
   3034.55   7.594    295
   3033.08   7.590    231
   3027.59   7.576    281
   3026.12   7.572    271
   3007.20   7.525    310
   3004.88   7.519    549
   3004.27   7.518    430
   2998.54   7.503    563
   2997.44   7.501    285
   2996.22   7.498    716
   2987.55   7.476    249
   2986.21   7.473    217
   2980.47   7.458    269
   2979.37   7.455   1000
   2974.98   7.444     30
   2972.41   7.438    207
   2970.70   7.434    410

in CDCl3