20600-44-6

5-氯-2-苯骈噻唑酮(20600-44-6)红外图谱(IR2)

产品名称:5-氯-2-苯骈噻唑酮

CAS:20600-44-6

分子式:C7H4ClNOS

分子量: 185.63

InChI:InChI=1S/C7H4ClNOS/c8-4-1-2-6-5(3-4)9-7(10)11-6/h1-3H,(H,9,10)

InChIKey: NOVHYVKPKWACML-UHFFFAOYSA-N

Smiles:S1C2=CC=C(Cl)C=C2NC1=O

Mass

MS-NW-9394          
5-chloro-2(3H)-benzothiazolone
C7H4ClNOS           (Mass of molecular ion:    185)

   Source Temperature: 200 °C
   Sample Temperature: 120 °C
   Direct, 75 eV

      18.0       4.9
      28.0       1.8
      36.0       1.0
      37.0       2.3
      38.0       2.7
      39.0       1.2
      44.0       1.3
      45.0       8.8
      47.0       1.7
      49.0       1.2
      50.0       3.3
      51.0       3.3
      52.0       2.4
      57.0       1.3
      60.0       1.0
      60.5       3.9
      61.0       6.1
      62.0       3.9
      63.0       6.1
      64.0       1.2
      69.0       8.6
      70.0       2.5
      71.0       1.4
      73.0       1.7
      74.0       1.0
      75.0       1.3
      76.0       2.8
      78.0       2.1
      78.5       5.0
      79.0       1.3
      79.5       1.8
      81.0       1.4
      82.0       1.1
      92.5       2.4
      93.0       3.8
      94.0       2.5
      95.0      19.6
      96.0       1.6
      97.0       1.5
     106.0       1.5
     107.0       2.3
     112.0       1.0
     120.0       1.3
     121.0       4.3
     122.0      32.5
     123.0       2.7
     124.0       2.4
     129.0       1.0
     130.0      30.8
     131.0       2.4
     132.0      11.3
     142.0       1.0
     149.0       1.3
     150.0       2.3
     156.0       1.6
     157.0      45.2
     158.0       4.1
     159.0      16.7
     160.0       1.3
     185.0     100.0
     186.0       9.4
     187.0      36.8
     188.0       3.3
     189.0       1.6

400 MHz in DMSO-d6

¹H NMR	399.65 MHz
C₇ H₄ Cl N O S	0.031 g : 0.5 ml DMSO-d₆
5-chloro-2(3H)-benzothiazolone

    Assign.     Shift(ppm)

      A            12.07
      B             7.606
      C             7.188
      D             7.137

     Hz     ppm     Int.

   4824.24  12.072    141
   3053.20   7.640     22
   3044.23   7.618    809
   3039.83   7.607     93
   3035.80   7.597    884
   3028.11   7.577     24
   2886.89   7.224     23
   2878.10   7.202    561
   2875.90   7.197    630
   2869.67   7.181    500
   2867.65   7.176    583
   2863.26   7.165     69
   2861.79   7.161     60
   2861.06   7.159     59
   2853.37   7.140   1000
   2851.35   7.135    878
   2841.10   7.109     25
   2840.55   7.108     24
   2838.71   7.103     22

in DMSO-d6