5331-91-9

2-巯基-5-氯苯并噻唑(5331-91-9)红外图谱(IR2)

产品名称:2-巯基-5-氯苯并噻唑

CAS:5331-91-9

分子式:C7H4ClNS2

分子量: 201.7

InChI:InChI=1S/C7H4ClNS2/c8-4-1-2-6-5(3-4)9-7(10)11-6/h1-3H,(H,9,10)

InChIKey: NKYDKCVZNMNZCM-UHFFFAOYSA-N

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

Mass

MS-IW-4839          
5-chloro-2-benzothiazolethiol
C7H4ClNS2           (Mass of molecular ion:    201)

   Source Temperature: 170 °C
   Sample Temperature: 150 °C
   Direct, 75 eV

      45.0       2.0
      61.0       1.2
      62.0       2.2
      63.0       5.5
      64.0       3.5
      69.0       4.9
      70.0       1.0
      71.0       1.4
      73.0       1.2
      75.0       1.0
      81.0       1.0
      82.0       1.5
      82.5       1.2
      95.0       1.9
      99.0       1.1
     100.5       9.6
     101.0       1.2
     101.5       3.9
     102.0       1.0
     106.0       1.0
     107.0       5.2
     108.0       5.3
     121.0       1.3
     122.0       2.7
     125.0       3.1
     127.0       1.0
     130.0       1.4
     133.0       1.8
     137.0       3.7
     139.0       6.5
     142.0       5.7
     143.0       5.6
     144.0       2.4
     145.0       2.0
     156.0       1.7
     157.0       1.9
     165.0       5.2
     166.0      27.1
     167.0       3.4
     168.0       2.9
     169.0       5.1
     171.0       1.7
     174.0       1.0
     200.0       2.2
     201.0     100.0
     202.0      10.5
     203.0      40.9
     204.0       4.0
     205.0       3.2

400 MHz in DMSO-d6

¹H NMR	399.65 MHz
C₇ H₄ Cl N S₂	0.029 g : 0.5 ml DMSO-d₆
5-chloro-2-benzothiazolethiol

    Assign.     Shift(ppm)

      A            13.9
      B             7.720
      C             7.346
      D             7.290

     Hz     ppm     Int.

   3090.30   7.733    825
   3086.03   7.722     37
   3081.75   7.712    957
   3076.41   7.698     22
   2941.15   7.360    607
   2939.22   7.355    721
   2932.81   7.339    520
   2930.68   7.334    715
   2925.55   7.321     22
   2919.78   7.306     21
   2914.44   7.293   1000
   2912.51   7.288    832

in DMSO-d6