115-40-2

溴甲酚紫(115-40-2)核磁图(¹HNMR)

分子式:C21H16Br2O5S

分子量: 540.22

InChI:InChI=1S/C21H16Br2O5S/c1-11-7-13(9-16(22)19(11)24)21(14-8-12(2)20(25)17(23)10-14)15-5-3-4-6-18(15)29(26,27)28-21/h3-10,24-25H,1-2H3

InChIKey: ABIUHPWEYMSGSR-UHFFFAOYSA-N

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

Mass

MS-NW-0363          
bromocresol purple
C21H16Br2O5S        (Mass of molecular ion:    538)

   Source Temperature: 200 °C
   Sample Temperature: 220 °C
   Direct, 75 eV

      39.0       2.3
      43.0       1.0
      48.0       1.4
      50.0       2.1
      51.0       6.4
      52.0       1.9
      53.0       2.3
      63.0       2.5
      64.0       3.1
      65.0       1.0
      67.0       1.1
      74.0       1.0
      75.0       2.5
      76.0       4.3
      77.0      10.7
      78.0       9.5
      79.0       2.8
      80.0       6.7
      81.0       2.6
      82.0       6.7
      87.0       1.5
      88.0       1.8
      89.0       1.5
      93.5       1.1
      94.0       1.0
      94.5       2.2
      99.0       1.0
     100.0       2.7
     101.0       3.7
     102.0       1.0
     104.0       2.7
     105.0       3.3
     106.0       3.6
     106.5       3.3
     107.0       2.7
     107.5       1.7
     108.0       1.3
     112.0       2.3
     112.5       1.2
     113.0       8.7
     113.5       2.3
     114.0       1.7
     115.0       2.2
     118.5       2.7
     119.0       3.5
     119.5       5.2
     120.0       2.7
     121.0       2.3
     122.0       1.4
     125.0       2.5
     125.5       1.0
     126.0       4.9
     126.5       1.0
     127.0       2.0
     127.5       4.3
     128.0       4.0
     128.5       1.2
     133.0       1.0
     134.0       2.5
     134.5       1.2
     135.0       2.2
     135.5       1.7
     136.0       1.7
     136.5       1.9
     137.0       1.1
     139.0       3.2
     141.0       1.5
     142.0       2.6
     142.5       2.2
     143.0       1.5
     144.0       2.3
     149.0       2.6
     149.5       1.3
     150.0       3.6
     150.5       3.9
     151.0       3.2
     152.0       6.2
     153.0       4.4
     154.0       1.2
     157.0       1.1
     158.0       2.9
     163.0       3.3
     164.0       3.1
     165.0       9.2
     166.0       2.3
     175.0       1.0
     176.0       1.8
     181.0       7.5
     182.0       3.8
     183.0       2.0
     185.0       1.7
     186.0       1.0
     187.0       1.8
     188.0       1.2
     189.0       4.1
     189.5       1.6
     190.0       1.9
     190.5       1.6
     195.0       1.1
     200.0       2.6
     201.0       1.8
     202.0       4.9
     203.0       1.7
     209.0       3.0
     210.0       7.8
     211.0       3.0
     212.0       1.3
     213.0       7.1
     214.0       1.9
     215.0       6.4
     216.0       1.3
     224.0       2.1
     225.0       2.0
     226.0      10.3
     227.0       5.5
     228.0       3.4
     229.0       1.9
     229.5       6.3
     230.0       1.7
     230.5       6.3
     231.0       1.9
     237.0       2.1
     238.0       1.5
     239.0       9.1
     240.0       3.5
     241.0       2.5
     242.0       3.0
     243.0       1.6
     244.0       1.1
     245.0       1.5
     250.0       1.1
     252.0       2.1
     253.0       2.4
     254.0       1.1
     255.0      12.3
     256.0       7.5
     257.0       3.9
     258.0       1.2
     268.0       1.8
     269.0       4.2
     270.0       3.0
     271.0       5.7
     272.0       3.0
     273.0       3.7
     274.0       1.5
     275.0       3.6
     283.0       1.5
     284.0       2.1
     285.0       5.8
     286.0       1.6
     287.0       1.3
     288.0       1.4
     289.0       2.6
     290.0       1.8
     291.0       2.4
     298.0       1.9
     299.0       3.3
     300.0       2.6
     301.0       3.9
     302.0       1.2
     315.0       3.0
     316.0       1.5
     335.0       1.0
     336.0       1.5
     337.0       1.8
     338.0       1.2
     339.0       1.1
     349.0       1.8
     350.0       1.5
     351.0       2.0
     352.0       1.8
     353.0      10.6
     354.0       2.0
     355.0      10.6
     356.0       1.7
     363.0       1.7
     365.0       3.2
     366.0       1.2
     367.0       1.9
     369.0       1.2
     371.0       1.8
     372.0       1.4
     373.0       1.1
     378.0       2.7
     379.0      99.8
     380.0      26.9
     381.0     100.0
     382.0      23.6
     383.0       3.7
     393.0       1.8
     394.0       1.3
     395.0      10.3
     396.0       3.2
     397.0       8.7
     398.0       2.0
     443.0       8.3
     444.0       2.2
     445.0      14.4
     446.0       3.3
     447.0       7.1
     448.0       1.6
     457.0       3.0
     458.0       6.4
     459.0      12.6
     460.0      12.2
     461.0      15.2
     462.0       7.8
     463.0       5.5
     464.0       1.2
     473.0       1.4
     474.0       1.3
     475.0       2.9
     476.0       1.8
     477.0       1.5
     538.0      16.8
     539.0       4.4
     540.0      32.9
     541.0       8.2
     542.0      18.6
     543.0       4.2
     544.0       1.5

in CDCl3

90 MHz in CDCl3

¹H NMR	89.56 MHz
C₂₁ H₁₆ Br₂ O₅ S	0.043 g : 0.5 ml CDCl₃
bromocresol purple

    Assign.     Shift(ppm)

      A             7.842
      B             7.69
      C             7.64
      D             7.33
      E             7.192
      F             6.994
      G             5.7
      J             2.241
     
     THE SHIFT VALUES OF B AND C WERE CONFIRMED BY LAOCN PROGRAM.

     Hz     ppm     Int.

    702.44   7.844     45
    701.88   7.837     48
    699.75   7.814     88
    699.00   7.805     73
    692.44   7.732     76
    690.38   7.709     74
    689.63   7.701     85
    686.69   7.668    169
    683.25   7.629     77
    682.56   7.622     60
    680.75   7.602     60
    660.25   7.373     62
    659.56   7.365     64
    657.69   7.344     51
    657.13   7.338     41
    654.56   7.309     42
    652.31   7.284     45
    651.31   7.273     40
    650.63   7.265     45
    645.75   7.211    164
    645.19   7.204    157
    643.38   7.184    218
    642.81   7.178    204
    627.88   7.011    183
    627.13   7.003    187
    626.31   6.994    107
    625.50   6.985    154
    624.75   6.976    142
    200.81   2.243   1000

in CDCl3