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133-67-5

三氯噻嗪(133-67-5)红外图谱(IR1)

产品名称:三氯噻嗪

CAS:133-67-5

分子式:C8H8Cl3N3O4S2

分子量: 380.66

InChI:InChI=1S/C8H8Cl3N3O4S2/c9-3-1-4-6(2-5(3)19(12,15)16)20(17,18)14-8(13-4)7(10)11/h1-2,7-8,13-14H,(H2,12,15,16)

InChIKey: LMJSLTNSBFUCMU-UHFFFAOYSA-N

Smiles:S1(=O)(=O)C2=CC(S(N)(=O)=O)=C(Cl)C=C2NC(C(Cl)Cl)N1

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    Mass

    MS-IW-2153          
    6-chloro-3-dichloromethyl-3,4-dihydro-2H-1,2,4-benzothiadiazine-7-sulfonamide 1,1-dioxide
    C8H8Cl3N3O4S2       (Mass of molecular ion:    379)
    

       Source Temperature: 180 °C
       Sample Temperature: 170 °C
       Direct, 75 eV
    

          18.0       3.7
          28.0       3.9
          35.0       1.2
          36.0      12.3
          38.0       4.2
          48.0       2.5
          49.0       1.0
          52.0       2.3
          61.0       1.4
          62.0       3.5
          63.0       2.8
          64.0       6.8
          73.0       1.3
          74.0       2.1
          75.0       1.8
          76.0       2.1
          77.0       1.0
          78.0       1.5
          83.0       2.0
          85.0       1.6
          88.0       2.1
          89.0       2.0
          90.0       2.6
          97.0       3.7
          98.0       1.0
          99.0       1.6
         105.0       1.1
         109.0       1.4
         111.0       1.0
         112.0       2.3
         113.0       1.1
         114.0       2.0
         117.0       4.0
         124.0       3.9
         125.0       4.0
         126.0       2.1
         127.0       1.4
         140.0       2.2
         142.0       2.0
         152.0       2.5
         154.0       1.2
         156.0       1.2
         157.0       1.3
         158.0       1.4
         188.0       2.2
         190.0       1.2
         204.0       1.5
         205.0       9.4
         206.0       1.6
         207.0       3.4
         215.0       4.8
         216.0       5.9
         217.0       3.9
         218.0       2.4
         221.0       6.3
         223.0       2.3
         231.0       3.0
         233.0       1.4
         268.0       1.5
         269.0       3.6
         271.0       1.6
         279.0       4.0
         280.0       1.0
         281.0       1.8
         285.0       1.3
         296.0     100.0
         297.0      10.9
         298.0      41.9
         299.0       4.5
         300.0       3.9
         379.0       2.3
         381.0       2.4
    

400 MHz in DMSO-d6

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    1H NMR 399.65 MHz
    C8 H8 Cl3 N3 O4 S2 0.036 g : 0.5 ml DMSO-d6
    6-chloro-3-dichloromethyl-3,4-dihydro-2H-1,2,4-benzothiadiazine-7-sulfonamide 1,1-dioxide
    ChemicalStructure
        Assign.     Shift(ppm)
    A *1 8.42 B *1 8.39 C 8.022 D 7.58 E 7.256 F 6.433 G 5.20 ASSIGNED BY H-H COSY. J(F,G)=5.5HZ

         Hz     ppm     Int.
    

       3363.77   8.417    141
       3356.57   8.399     49
       3352.29   8.389    274
       3350.83   8.385    280
       3206.30   8.023    869
       3035.89   7.597     30
       3029.91   7.582    682
       3022.58   7.564     35
       3021.12   7.560     26
       3020.63   7.559     25
       2902.95   7.264     23
       2900.02   7.257   1000
       2573.97   6.441    527
       2568.48   6.427    530
       2082.15   5.210    112
       2077.76   5.199    113
       2077.15   5.198    112
    

in DMSO-d6

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KBr disc

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nujol mull

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