5-FLUORO-2-METHYLBENZOTHIAZOLE(399-75-7) IR1

Product Name5-FLUORO-2-METHYLBENZOTHIAZOLE

CAS 399-75-7

Molecular FormulaC8H6FNS

Molecular Weight167.2

InChIInChI=1S/C8H6FNS/c1-5-10-7-4-6(9)2-3-8(7)11-5/h2-4H,1H3

InChIKey LDBFGRGBYVULTJ-UHFFFAOYSA-N

SmilesS1C2=CC=C(F)C=C2N=C1C

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Mass

MS-IW-4766          
5-fluoro-2-methylbenzothiazole
C8H6FNS             (Mass of molecular ion:    167)

   Source Temperature: 220 °C
   Sample Temperature: 150 °C
   Reservoir, 75 eV

      45.0       4.4
      50.0       1.0
      57.0       3.5
      58.0       1.2
      62.0       1.5
      63.0       5.8
      69.0      13.0
      70.0       1.3
      76.0       1.7
      81.0       6.3
      82.0       4.2
      83.0       3.5
      83.5       4.3
      87.0       1.8
      93.0       2.5
      94.0       1.2
      95.0       1.6
      96.0       1.6
     100.0       2.5
     106.0       1.2
     107.0       1.1
     108.0       1.4
     122.0       4.3
     125.0       1.0
     126.0      39.0
     127.0       8.1
     128.0       2.2
     134.0       2.4
     135.0       5.7
     139.0       4.9
     140.0       2.3
     153.0       1.8
     166.0      20.1
     167.0     100.0
     168.0      10.7
     169.0       4.9

400 MHz in CDCl3

¹H NMR	399.65 MHz
C₈ H₆ F N S	0.05 ml : 0.5 ml CDCl₃
5-fluoro-2-methylbenzothiazole

    Assign.     Shift(ppm)

      A             7.681
      B             7.614
      C             7.078
      D             2.792

     Hz     ppm     Int.

   3077.27   7.700    121
   3076.78   7.699    124
   3072.14   7.688    121
   3071.66   7.686    129
   3068.48   7.678    131
   3067.99   7.677    132
   3063.35   7.666    127
   3062.87   7.664    132
   3049.32   7.630    114
   3046.75   7.624    116
   3039.79   7.607    114
   3037.23   7.600    115
   2838.75   7.104     79
   2836.18   7.097     77
   2829.96   7.082    145
   2827.39   7.075    139
   2821.17   7.060     73
   2818.60   7.053     71
   1116.09   2.793   1000
   1112.06   2.783     43

in CDCl3