異硫氰的3-溴苯酯(2131-59-1)核磁圖(¹³CNMR)

產(chǎn)品名稱:異硫氰的3-溴苯酯

CAS:2131-59-1

分子式:C7H4BrNS

分子量: 214.08

InChI:InChI=1S/C7H4BrNS/c8-6-2-1-3-7(4-6)9-5-10/h1-4H

InChIKey: ZMGMGHNOACSMQN-UHFFFAOYSA-N

Smiles:C1(Br)=CC=CC(N=C=S)=C1

¹HNMR

¹³CNMR

IR1

Mass

MS-IW-9455          
m-bromophenyl isothiocyanate
C7H4BrNS            (Mass of molecular ion:    213)

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

      27.0       1.0
      32.0       1.2
      37.0       4.5
      38.0       4.8
      39.0       5.2
      44.0       2.3
      45.0       1.5
      49.0       2.2
      50.0      22.4
      51.0       6.5
      52.0       1.2
      61.0       2.2
      62.0       3.2
      63.0       9.4
      64.0       5.4
      66.5       2.6
      67.0      11.6
      67.5       1.1
      69.0       1.6
      70.0       2.2
      73.0       2.1
      74.0      10.1
      75.0      27.0
      76.0      19.8
      77.0       1.4
      81.0       1.0
      82.0       1.3
      83.0       1.8
      84.0       1.2
      88.0       1.3
      90.0      17.6
      91.0       1.3
     102.0       5.3
     106.5       5.9
     107.0       6.5
     107.5       6.0
     108.0       2.2
     133.0       3.2
     134.0      67.2
     135.0       6.2
     136.0       3.3
     155.0      22.0
     156.0       1.6
     157.0      21.5
     158.0       1.5
     183.0       1.0
     213.0      98.2
     214.0       9.1
     215.0     100.0
     216.0       9.1
     217.0       4.7

400 MHz in CDCl3

¹H NMR	399.65 MHz
C₇ H₄ Br N S	0.05 ml : 0.5 ml CDCl₃
m-bromophenyl isothiocyanate

    Assign.     Shift(ppm)

      A             7.372
      B             7.325
      C             7.189
      D             7.113

     Hz     ppm     Int.

   2952.27   7.388    363
   2951.17   7.385    394
   2950.44   7.383    453
   2949.34   7.380    434
   2944.34   7.368    456
   2943.24   7.365    479
   2942.50   7.363    539
   2941.41   7.360    513
   2929.44   7.331    641
   2927.49   7.326    998
   2925.54   7.321    549
   2881.71   7.211    495
   2873.66   7.191   1000
   2865.72   7.171    628
   2847.29   7.125    530
   2846.19   7.122    572
   2845.34   7.120    525
   2844.24   7.117    505
   2841.67   7.111     49
   2839.23   7.105    341
   2838.13   7.102    343
   2837.28   7.100    350
   2836.18   7.097    317

in CDCl3