1733-12-6

甲酚红(1733-12-6)红外图谱(IR1)

分子式:C21H18O5S

分子量: 382.43

InChI:InChI=1S/C21H18O5S/c1-13-11-15(7-9-18(13)22)21(16-8-10-19(23)14(2)12-16)17-5-3-4-6-20(17)27(24,25)26-21/h3-12,22-23H,1-2H3

InChIKey: OBRMNDMBJQTZHV-UHFFFAOYSA-N

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

Mass

MS-NW-0385          
cresol red
C21H18O5S           (Mass of molecular ion:    382)

   Source Temperature: 180 °C
   Sample Temperature: 280 °C
   Direct, 75 eV

      18.0       2.9
      27.0       1.1
      28.0       1.6
      39.0       2.6
      41.0       1.1
      43.0       1.0
      48.0       1.5
      50.0       1.1
      51.0       2.5
      52.0       1.3
      53.0       1.6
      55.0       1.6
      63.0       1.7
      64.0       4.0
      75.0       1.0
      76.0       1.9
      77.0       7.6
      78.0       1.9
      79.0       3.0
      88.0       1.1
      89.0       1.4
      90.0       1.2
      91.0       1.1
      94.5       1.3
     100.0       1.2
     101.0       2.7
     104.0       1.0
     106.5       1.6
     107.0       6.5
     107.5       1.1
     108.0       5.4
     109.0       1.0
     113.0       4.0
     113.5       1.0
     114.0       1.3
     115.0       2.3
     118.5       1.0
     119.0       1.8
     119.5       3.7
     120.0       1.9
     121.0       1.4
     123.0       1.3
     125.0       1.2
     126.0       2.2
     127.0       1.4
     127.5       1.2
     128.0       2.2
     129.0       1.2
     133.0       2.3
     134.0       2.6
     134.5       1.3
     135.0       8.0
     136.0       1.8
     139.0       1.8
     141.0       1.1
     142.0       1.5
     142.5       1.2
     143.0       2.6
     143.5       3.0
     144.0       1.2
     150.0       3.5
     150.5       1.2
     151.0       3.2
     152.0       4.1
     153.0       2.0
     163.0       1.2
     164.0       1.0
     165.0       7.8
     166.0       2.4
     168.0       2.0
     169.0       1.0
     176.0       1.1
     178.0       1.3
     181.0       3.7
     182.0       1.6
     189.0       2.4
     191.0       1.1
     194.0       2.9
     195.0      11.7
     196.0       2.6
     197.0       1.3
     200.0       1.2
     201.0       1.0
     202.0       3.8
     203.0       1.5
     210.0       2.4
     211.0       3.6
     212.0       1.0
     213.0       3.7
     214.0       2.0
     215.0       3.7
     216.0       1.2
     226.0       3.8
     227.0       2.8
     228.0       2.2
     229.0       1.9
     231.0       1.7
     239.0       4.1
     240.0       1.9
     241.0       1.9
     242.0       1.9
     243.0       1.4
     244.0       2.1
     245.0       1.5
     252.0       1.1
     255.0       3.9
     256.0       2.1
     257.0       4.0
     258.0       3.9
     259.0       2.1
     268.0       1.1
     269.0       2.1
     270.0       1.0
     271.0       4.7
     272.0       4.7
     273.0       2.6
     274.0       1.1
     275.0       8.3
     276.0       2.3
     284.0       1.3
     285.0      15.6
     286.0       5.4
     287.0     100.0
     288.0      22.8
     289.0       3.2
     299.0       1.4
     300.0      10.8
     301.0      28.4
     302.0      50.6
     303.0      20.4
     304.0       3.7
     316.0       1.1
     317.0       5.5
     318.0       2.8
     382.0      37.8
     383.0       9.3
     384.0       3.4

400 MHz in DMSO-d6

¹H NMR	399.65 MHz
C₂₁ H₁₈ O₅ S	0.025 g : 0.5 ml DMSO-d₆
cresol red

    Assign.     Shift(ppm)

      A             8.89
      B             8.031
      C     *1      7.748
      D     *1      7.690
      E             7.481
      F             6.988
      G             6.928
      J             6.765
      K             2.059

     Hz     ppm     Int.

   3214.84   8.045     76
   3207.52   8.026     84
   3207.15   8.025     83
   3206.54   8.024     83
   3104.13   7.768     30
   3097.90   7.752     74
   3096.80   7.749     74
   3090.33   7.733     60
   3089.23   7.730     57
   3080.20   7.708     56
   3079.10   7.705     64
   3072.63   7.689     75
   3071.53   7.686     82
   3065.06   7.670     34
   3064.09   7.667     32
   2993.04   7.490     85
   2985.60   7.471     77
   2794.07   6.992    175
   2792.24   6.987    207
   2774.66   6.943    111
   2772.22   6.937     90
   2766.24   6.922    137
   2763.67   6.916    122
   2707.40   6.775    254
   2698.85   6.754    205
    823.12   2.060   1000

in DMSO-d6