Calconcarboxylic acid(3737-95-9) IR2
Product NameCalconcarboxylic acid
CAS3737-95-9
Molecular FormulaC21H14N2O7S
Molecular Weight438.41
InChIInChI=1S/C21H14N2O7S/c24-16-10-17(31(28,29)30)13-7-3-4-8-14(13)18(16)22-23-19-12-6-2-1-5-11(12)9-15(20(19)25)21(26)27/h1-10,24-25H,(H,26,27)(H,28,29,30)
InChIKey MVQBFZXBLLMXGS-UHFFFAOYSA-N
SmilesC1=C2C(C=CC=C2)=C(N=NC2=C3C(C=CC=C3)=C(S(O)(=O)=O)C=C2O)C(O)=C1C(O)=O
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MassMS-NW-0648 2,2'-dihydroxy-4'-sulfo-1,1'-azonaphthalene-3-carboxylic acid C21H14N2O7S (Mass of molecular ion: 438)
Source Temperature: 220 °C Sample Temperature: 300 °C Direct, 75 eV
12.0 1.8 15.0 1.1 16.0 4.6 17.0 15.5 18.0 66.0 20.0 4.4 26.0 1.5 27.0 5.8 28.0 36.7 29.0 2.1 31.0 1.1 32.0 3.2 36.0 2.4 39.0 3.6 41.0 5.5 42.0 1.9 43.0 4.1 44.0 100.0 45.0 1.5 48.0 20.8 50.0 1.9 51.0 1.9 52.0 1.1 53.0 1.2 54.0 1.5 55.0 4.4 56.0 2.2 57.0 3.6 60.0 1.1 62.0 1.2 63.0 2.3 64.0 45.7 65.0 1.3 66.0 2.4 67.0 2.2 68.0 1.3 69.0 2.6 70.0 1.5 71.0 1.8 73.0 1.0 75.0 1.1 76.0 1.4 77.0 1.9 78.0 1.3 79.0 1.4 80.0 4.0 81.0 1.8 82.0 1.2 83.0 2.0 84.0 1.3 85.0 1.1 88.0 1.0 89.0 1.3 91.0 2.2 92.0 1.1 93.0 1.5 94.0 1.1 95.0 1.3 96.0 1.1 97.0 1.9 98.0 1.7 102.0 1.7 103.0 1.0 104.0 1.3 105.0 1.7 109.0 1.0 113.0 2.0 114.0 3.4 115.0 7.2 116.0 2.1 126.0 1.2 128.0 1.2 129.0 1.9 130.0 1.6 131.0 1.3 141.0 1.2 142.0 2.9 144.0 12.8 145.0 1.8 169.0 2.0 170.0 2.5 188.0 1.3 226.0 1.4 239.0 1.0 255.0 1.3 268.0 2.3 282.0 1.1 283.0 1.5 284.0 2.7 296.0 1.3 297.0 1.0 310.0 1.7 311.0 3.7 312.0 4.1 313.0 1.3 328.0 1.2
400 MHz in DMSO-d6
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1H NMR 399.65 MHz C21 H14 N2 O7 S 0.025 g : 0.5 ml DMSO-d6 2,2'-dihydroxy-4'-sulfo-1,1'-azonaphthalene-3-carboxylic acid 
Assign. Shift(ppm)
A 8.900 B 8.86 C 8.697 D 8.108 E 7.848 F 7.724 G 7.696 J 7.55 K 7.52 L 5. ASSIGNED BY H-H COSY.
Hz ppm Int.3561.25 8.911 203 3557.13 8.901 31 3556.67 8.900 31 3556.37 8.899 31 3553.16 8.891 218 3549.04 8.881 35 3548.43 8.879 36 3544.01 8.868 431 3535.46 8.847 452 3476.10 8.698 644 3244.93 8.120 204 3237.00 8.100 222 3236.39 8.099 218 3145.75 7.872 114 3144.38 7.868 128 3138.73 7.854 147 3137.36 7.851 220 3135.99 7.847 152 3130.19 7.833 138 3128.97 7.830 147 3096.62 7.749 112 3095.40 7.746 118 3089.75 7.732 151 3088.38 7.728 221 3086.85 7.724 139 3081.36 7.711 143 3079.99 7.707 148 3075.87 7.697 1000 3024.75 7.569 139 3023.83 7.567 162 3016.82 7.549 265 3015.75 7.546 207 3012.39 7.538 169 3011.17 7.535 183 3009.80 7.532 163 3008.73 7.529 164 3007.20 7.525 70 3005.52 7.521 158 3004.00 7.517 231 3002.78 7.514 170 2996.98 7.500 134 2995.76 7.496 136 2031.56 5.084 31
in DMSO-d6
KBr disc
nujol mull
