o-Cresolphthalein(596-27-0) IR1

Molecular FormulaC22H18O4

Molecular Weight346.38

InChIInChI=1S/C22H18O4/c1-13-11-15(7-9-19(13)23)22(16-8-10-20(24)14(2)12-16)18-6-4-3-5-17(18)21(25)26-22/h3-12,23-24H,1-2H3

InChIKey CPBJMKMKNCRKQB-UHFFFAOYSA-N

SmilesC1(=O)C2=C(C=CC=C2)C(C2=CC=C(O)C(C)=C2)(C2=CC=C(O)C(C)=C2)O1

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Mass

MS-NW-0388          
o-cresolphthalein
C22H18O4            (Mass of molecular ion:    346)

   Source Temperature: 170 °C
   Sample Temperature: 170 °C
   Direct, 75 eV

      18.0       1.3
      28.0       1.0
      39.0       2.2
      51.0       2.3
      52.0       1.0
      53.0       1.6
      55.0       1.5
      63.0       1.4
      75.0       1.4
      76.0       4.3
      77.0       8.4
      78.0       1.6
      79.0       2.5
      88.0       1.0
      89.0       1.0
      91.0       1.2
      94.5       1.0
     101.0       2.0
     104.0       4.6
     105.0       2.5
     106.5       1.1
     107.0       3.9
     108.0       1.2
     113.0       2.8
     115.0       2.0
     119.0       1.2
     119.5       2.6
     120.0       1.2
     121.0       1.0
     125.0       1.1
     126.0       1.3
     127.0       1.4
     128.0       1.6
     129.0       1.0
     133.0       1.1
     134.0       2.2
     135.0      15.0
     136.0       2.1
     139.0       1.8
     141.0       1.0
     143.0       1.7
     143.5       2.4
     150.0       1.4
     151.0       1.7
     152.0       4.0
     153.0       2.4
     155.0       1.4
     163.0       1.4
     164.0       2.5
     165.0       7.4
     166.0       2.2
     168.0       3.0
     169.0       1.0
     173.0       4.7
     176.0       1.1
     178.0       1.0
     181.0       2.9
     182.0       1.3
     183.0       1.0
     189.0       1.8
     194.0       2.7
     195.0       8.3
     196.0       2.0
     202.0       2.8
     203.0       1.0
     210.0       1.0
     211.0      11.6
     212.0       2.0
     213.0       1.8
     214.0       1.7
     215.0       2.8
     225.0       1.6
     226.0       2.7
     227.0       1.5
     228.0       1.4
     229.0       1.2
     231.0       1.2
     238.0       1.2
     239.0      41.3
     240.0       7.7
     241.0       1.8
     242.0       1.2
     244.0       1.5
     245.0       1.1
     255.0       2.2
     256.0       1.1
     257.0       2.1
     258.0       2.5
     259.0       1.0
     269.0       1.6
     271.0       2.3
     272.0       1.2
     273.0       1.0
     285.0      14.2
     286.0       3.9
     287.0     100.0
     288.0      22.3
     289.0       3.1
     301.0      19.6
     302.0      43.1
     303.0      10.0
     304.0       1.3
     317.0       1.2
     329.0       1.1
     331.0       5.4
     332.0       1.4
     345.0       3.0
     346.0      55.5
     347.0      13.5
     348.0       2.1

400 MHz in DMSO-d6

¹H NMR	399.65 MHz
C₂₂ H₁₈ O₄	0.037 g : 0.5 ml DMSO-d₆
o-cresolphthalein

    Assign.     Shift(ppm)

      A             9.58
      B             7.896
      C             7.806
      D             7.774
      E             7.632
      F             6.986
      G             6.923
      J             6.780
      K             2.079

     Hz     ppm     Int.

   3828.43   9.580    483
   3159.48   7.906     83
   3151.86   7.887     99
   3121.95   7.812     75
   3120.88   7.810     60
   3115.08   7.795     79
   3114.01   7.792     69
   3108.98   7.780    109
   3102.26   7.763     38
   3101.50   7.761     43
   3057.71   7.651     50
   3056.49   7.648     46
   3050.69   7.634     66
   3049.93   7.632     72
   3043.06   7.615     43
   3041.84   7.612     36
   2793.12   6.989    169
   2790.99   6.984    194
   2772.67   6.938     99
   2770.23   6.932     79
   2764.28   6.917    127
   2761.84   6.911    111
   2713.17   6.789    246
   2704.77   6.768    194
    830.99   2.080   1000

in DMSO-d6