76-60-8

溴甲酚绿(76-60-8)核磁图(¹HNMR)

分子式:C21H14Br4O5S

分子量: 698.01

InChI:InChI=1S/C21H14Br4O5S/c1-9-12(7-14(22)19(26)17(9)24)21(13-8-15(23)20(27)18(25)10(13)2)11-5-3-4-6-16(11)31(28,29)30-21/h3-8,26-27H,1-2H3

InChIKey: FRPHFZCDPYBUAU-UHFFFAOYSA-N

Smiles:S1(=O)(=O)C2=CC=CC=C2C(C2=CC(Br)=C(O)C(Br)=C2C)(C2=CC(Br)=C(O)C(Br)=C2C)O1

¹HNMR

IR1

IR2

Mass

MS2012-04757CW      
bromocresol green
C21H14Br4O5S        (Mass of molecular ion:    694)

   Source Temperature: 250 °C
   Sample Temperature:  50 °C
   Direct, 70 eV

      15.0       1.0
      16.0       1.8
      17.0      14.3
      18.0      64.2
      27.0       2.1
      28.0      18.1
      29.0       2.8
      31.0       1.2
      32.0       4.3
      36.0       1.2
      39.0       3.9
      40.0       1.4
      41.0       5.3
      42.0       1.3
      43.0       9.4
      44.0      28.4
      45.0       2.2
      48.0       6.5
      50.0       2.8
      51.0       5.3
      52.0       1.0
      53.0       3.3
      55.0       5.7
      56.0       2.2
      57.0       7.7
      60.0       2.9
      61.0       1.0
      62.0       1.0
      63.0       2.9
      64.0      13.4
      65.0       1.5
      67.0       6.0
      68.0       1.2
      69.0       4.7
      70.0       2.5
      71.0       4.8
      72.0       1.3
      73.0       3.3
      74.0       2.4
      75.0       7.8
      76.0       9.3
      77.0      11.4
      78.0       2.5
      79.0      31.5
      80.0      78.0
      81.0      31.4
      82.0      75.0
      83.0       3.8
      84.0       1.3
      85.0       3.0
      86.0       1.3
      87.0       3.4
      88.0       2.5
      89.0       1.9
      91.0       1.9
      93.0       1.8
      93.5       2.8
      94.5       1.9
      95.0       1.1
      96.0       1.3
      97.0       3.4
      98.0       1.6
      99.0       3.5
     100.0       6.2
     101.0       4.7
     102.0       1.5
     103.0       1.3
     104.0       4.1
     105.0       7.6
     106.0       3.8
     106.5      10.3
     107.5       2.0
     109.0       1.7
     110.0       1.3
     111.0       2.9
     112.0      12.6
     113.0      16.2
     113.5       3.7
     115.0       3.2
     116.0       1.0
     118.0       5.2
     118.5      17.2
     119.5      22.6
     121.0       5.7
     122.0       1.7
     123.0       1.6
     124.0       3.4
     125.0      11.8
     126.0       7.5
     126.5       1.2
     127.0       2.7
     127.5       7.7
     129.0       3.0
     131.0       1.6
     133.0       5.3
     134.0      18.3
     134.5      12.5
     135.5       3.3
     137.0       4.0
     138.0       2.4
     139.0       4.9
     140.0       3.1
     141.0       2.8
     142.0       5.0
     143.0       4.6
     143.5       1.2
     147.0       1.0
     148.0       6.7
     149.0      18.7
     150.0       8.8
     151.0      10.2
     152.0      18.3
     153.0      13.7
     154.0       1.7
     155.0       3.8
     156.0       3.6
     157.0      12.0
     157.5       3.3
     159.0       1.0
     160.0       1.0
     161.0       2.3
     162.0       2.9
     163.0      14.8
     164.0      10.6
     165.0      10.8
     166.0       1.7
     166.5       1.8
     167.0       1.9
     167.5       1.6
     169.0       1.2
     172.0       1.0
     173.0       2.5
     174.0       6.1
     175.0       4.5
     176.0       4.5
     177.0       1.5
     178.0       1.0
     179.0       2.0
     180.0       3.6
     181.0      17.1
     182.0       5.8
     183.0       2.6
     184.0       3.2
     185.0       3.8
     186.0       3.4
     187.0       8.5
     188.0       9.4
     189.0      11.8
     189.5       2.5
     190.0       1.1
     192.0       1.5
     193.0       1.4
     194.0       1.8
     195.0       1.5
     196.0       1.7
     196.5       6.2
     197.5       6.2
     199.0       3.8
     200.0      11.4
     201.0       6.2
     202.0       7.1
     203.0       2.2
     205.0       1.2
     207.0       2.4
     208.0       1.3
     209.0       6.1
     210.0       3.3
     211.0       7.1
     212.0       4.4
     213.0      14.2
     214.0       4.5
     215.0       4.7
     216.0       1.6
     218.0       1.6
     219.0       1.0
     220.0       1.4
     221.0       2.1
     222.0       2.9
     223.0       3.9
     224.0      18.1
     225.0      12.3
     226.0      24.1
     227.0       7.6
     228.0       1.6
     228.5       1.6
     229.0       2.0
     229.5       1.6
     230.0       1.7
     231.0       2.3
     232.0       1.1
     233.0       1.1
     235.0       4.1
     236.0       3.9
     237.0      22.0
     238.0      11.8
     239.0      36.4
     240.0      12.5
     241.0       5.4
     242.0       5.2
     243.0       3.5
     244.0       2.1
     245.0       2.7
     246.0       1.5
     248.0       2.0
     249.0       1.5
     250.0       5.8
     251.0       3.4
     252.0       4.1
     253.0       6.2
     254.0       4.2
     255.0      17.8
     256.0       6.8
     257.0       3.2
     258.0       1.7
     259.0       5.1
     260.0       3.0
     261.0       5.1
     262.0       2.8
     263.0       2.4
     264.0       2.1
     265.0       4.2
     266.0       3.8
     267.0       4.8
     268.0      20.4
     269.0      22.2
     270.0       8.6
     271.0       4.9
     272.0       4.2
     273.0       2.7
     274.0       4.0
     275.0       2.4
     279.0       3.6
     280.0       1.6
     281.0       6.1
     282.0       2.7
     283.0       3.0
     284.0       6.0
     285.0       4.4
     286.0       1.8
     287.0      10.6
     288.0       9.6
     289.0      12.6
     290.0       9.9
     291.0       6.4
     292.0       3.4
     293.0       9.5
     294.0       3.2
     295.0       5.0
     296.0       2.7
     297.0       9.7
     298.0      13.8
     299.0       4.9
     300.0       3.0
     301.0       1.2
     304.0       2.5
     305.0       1.6
     306.0       2.6
     307.5       2.9
     308.5       8.6
     309.5       8.9
     310.5       3.5
     311.0       2.3
     312.0       1.0
     313.0       1.5
     314.0       1.2
     317.0       1.9
     318.0       1.3
     319.0       1.9
     320.0       2.1
     321.0       1.5
     322.0       2.3
     323.0       1.6
     324.0       1.5
     325.0       1.2
     331.0       1.6
     332.0       2.0
     333.0      11.3
     334.0       5.0
     335.0      11.1
     336.0       4.8
     337.0       3.4
     338.0       1.9
     339.0       3.0
     341.0       1.5
     346.0       5.1
     347.0       8.7
     348.0       9.6
     349.0      11.4
     350.0       7.8
     351.0       7.3
     352.0       6.0
     353.0       9.0
     354.0       4.4
     355.0       5.3
     356.0       1.2
     359.0       2.3
     360.0       2.6
     361.0       4.0
     362.0      19.1
     363.0       7.8
     364.0      18.3
     365.0       6.9
     366.0       3.9
     367.0       3.3
     368.0       5.7
     369.0       5.3
     370.0       4.0
     371.0       3.3
     372.0       1.1
     373.0       1.1
     375.0       7.5
     376.0      15.3
     377.0      13.8
     378.0      20.0
     379.0      10.6
     380.0       7.2
     381.0       4.4
     382.0       2.0
     383.0       1.3
     384.0       2.1
     385.0       1.2
     386.0       1.4
     387.0       1.4
     389.0       1.7
     391.0       1.3
     392.0       1.5
     393.0       1.3
     394.0       1.6
     395.0       1.2
     397.0       1.2
     398.0       1.0
     399.0       1.3
     400.0       1.2
     401.0       1.4
     402.0       1.1
     403.0       1.5
     405.0       1.0
     411.0       2.3
     412.0       1.5
     413.0       4.5
     414.0       2.6
     415.0      15.0
     416.0       3.9
     417.0      25.0
     418.0       4.7
     419.0      13.5
     420.0       2.8
     421.0       1.3
     422.0       1.0
     424.0       1.2
     425.0       1.5
     426.0       2.7
     427.0       3.9
     428.0       5.0
     429.0       6.9
     430.0      14.3
     431.0      18.0
     432.0      24.3
     433.0      25.5
     434.0      14.8
     435.0      12.8
     436.0       2.7
     437.0       1.5
     439.0       1.7
     440.0       7.3
     441.0       6.1
     442.0      14.3
     443.0      10.6
     444.0       9.5
     445.0       7.4
     446.0       3.0
     447.0       2.1
     448.0       1.0
     453.0       1.9
     454.0       6.4
     455.0       8.0
     456.0      23.1
     457.0      20.3
     458.0      32.1
     459.0      23.8
     460.0      18.9
     461.0      11.0
     462.0       4.3
     463.0       1.7
     464.0       1.1
     471.0       1.0
     472.0       1.4
     473.0       1.8
     474.0       1.7
     475.0       1.7
     476.0       1.0
     508.0       2.1
     509.0       1.3
     510.0       2.3
     512.0       1.0
     518.0       1.5
     519.0       1.2
     520.0       4.7
     521.0       4.4
     522.0       7.5
     523.0       8.3
     524.0       7.3
     525.0       7.3
     526.0       3.9
     527.0       2.9
     528.0       1.1
     533.0       1.9
     534.0      21.4
     535.0      24.3
     536.0      77.4
     537.0      66.8
     538.0     100.0
     539.0      70.0
     540.0      50.4
     541.0      28.3
     542.0       8.1
     543.0       3.5
     551.0       1.2
     552.0       1.1
     553.0       2.4
     554.0       1.3
     555.0       2.1
     586.0       1.3
     588.0       2.2
     590.0       1.9
     599.0       4.7
     600.0       7.2
     601.0      19.3
     602.0      21.4
     603.0      31.3
     604.0      23.9
     605.0      23.4
     606.0      10.9
     607.0       6.9
     608.0       1.8
     612.0       3.0
     613.0       4.1
     614.0      13.6
     615.0      21.8
     616.0      28.3
     617.0      43.9
     618.0      33.0
     619.0      42.1
     620.0      21.5
     621.0      19.3
     622.0       7.1
     623.0       3.4
     678.5       4.5
     680.5       7.1
     681.0      12.5
     681.5       1.9
     682.0       3.0
     683.0      29.4
     683.5       1.4
     684.0       5.7
     685.0      20.5
     686.0       4.8
     686.5       1.2
     687.0       5.1
     688.0       1.5
     694.0       7.4
     695.0       2.2
     696.0      29.1
     697.0       7.4
     698.0      43.0
     699.0      10.7
     700.0      30.1
     701.0       7.4
     702.0       9.1
     703.0       2.2

400 MHz in DMSO-d6

¹H NMR	399.65 MHz
C₂₁ H₁₄ Br₄ O₅ S	0.038 g : 0.5 ml DMSO-d₆
bromocresol green

    Assign.     Shift(ppm)

      A             7.955
      B     *1      7.495
      C     *1      7.409
      D             6.793
      E     *2      2.090
      F     *2      1.934

     Hz     ppm     Int.

   3184.69   7.969    326
   3183.72   7.967    357
   3176.76   7.949    368
   3175.90   7.947    385
   2995.36   7.495    347
   2988.53   7.478    224
   2987.67   7.476    231
   2968.14   7.427    235
   2960.69   7.409    357
   2790.41   6.983    254
   2782.84   6.964    238
   2318.85   5.803     54
    835.94   2.092   1000
    772.95   1.935    378

KBr disc