4-Formylbenzoic acid(619-66-9) MS
Product Name4-Formylbenzoic acid
CAS619-66-9
Molecular FormulaC8H6O3
Molecular Weight150.13
InChIInChI=1S/C8H6O3/c9-5-6-1-3-7(4-2-6)8(10)11/h1-5H,(H,10,11)
InChIKey GOUHYARYYWKXHS-UHFFFAOYSA-N
SmilesC(O)(=O)C1=CC=C(C=O)C=C1
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MassMS-NW-8858 terephthalaldehydic acid C8H6O3 (Mass of molecular ion: 150)
Source Temperature: 190 °C Sample Temperature: 130 °C Direct, 75 eV
27.0 1.3 28.0 1.4 29.0 1.5 38.0 1.9 39.0 4.9 45.0 1.4 50.0 10.1 51.0 14.4 52.0 2.8 53.0 1.5 65.0 22.1 66.0 2.7 73.0 1.0 74.0 5.1 75.0 5.6 76.0 5.8 77.0 14.3 78.0 1.4 93.0 4.2 103.0 2.4 104.0 2.1 105.0 12.1 106.0 1.2 121.0 32.3 122.0 3.7 133.0 6.8 149.0 100.0 150.0 86.7 151.0 8.6
90 MHz in DMSO-d6
400 MHz in DMSO-d6
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1H NMR 89.56 MHz C8 H6 O3 0.042 g : 0.5 ml DMSO-d6 terephthalaldehydic acid 
Assign. Shift(ppm)
A 13. B 10.130 C 8.145 D 8.039
Hz ppm Int.907.32 10.131 831 736.04 8.219 191 734.08 8.197 102 729.59 8.147 169 727.54 8.124 945 722.56 8.068 1000 720.31 8.043 233 716.11 7.996 133 714.84 7.982 196 714.06 7.973 241 711.33 7.943 44 710.35 7.932 38 709.57 7.923 32 709.18 7.919 30 708.69 7.914 29
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1H NMR 399.65 MHz C8 H6 O3 0.039 g : 0.5 ml DMSO-d6 terephthalaldehydic acid Assign. Shift(ppm)
A 13.5 B 10.139 C 8.165 D 8.047
Hz ppm Int.4052.09 10.140 1000 3268.30 8.178 603 3259.96 8.158 853 3227.48 8.076 22 3226.20 8.073 24 3225.56 8.071 29 3219.58 8.057 904 3217.87 8.052 322 3212.95 8.040 269 3211.24 8.036 625
in DMSO-d6
KBr disc
nujol mull
4880 A,150M,powder
