2-Carboxybenzaldehyde(119-67-5) MS
Product Name2-Carboxybenzaldehyde
CAS119-67-5
Molecular FormulaC8H6O3
Molecular Weight150.13
InChIInChI=1S/C8H6O3/c9-5-6-3-1-2-4-7(6)8(10)11/h1-5H,(H,10,11)
InChIKey DYNFCHNNOHNJFG-UHFFFAOYSA-N
SmilesC(O)(=O)C1=CC=CC=C1C=O
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MassMS-NW-1828 phthalaldehydic acid C8H6O3 (Mass of molecular ion: 150)
Source Temperature: 250 °C Sample Temperature: 180 °C Reservoir, 75 eV
17.0 2.4 18.0 10.4 26.0 1.0 27.0 3.6 28.0 1.1 29.0 3.9 37.0 4.6 37.5 1.1 38.0 7.3 39.0 11.7 44.0 2.2 45.0 2.3 49.0 3.0 50.0 27.9 51.0 26.8 52.0 6.5 53.0 3.2 61.0 1.7 62.0 1.9 63.0 2.4 65.0 11.6 66.0 2.2 73.0 2.4 74.0 10.0 75.0 7.6 76.0 30.2 77.0 48.5 78.0 6.5 93.0 5.7 94.0 2.1 104.0 22.2 105.0 100.0 106.0 11.1 121.0 3.6 122.0 44.6 123.0 3.5 132.0 3.9 133.0 5.6 134.0 1.5 148.0 1.3 149.0 8.4 150.0 6.6
400 MHz in DMSO-d6
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1H NMR 399.65 MHz C8 H6 O3 0.039 g : 0.5 ml DMSO-d6 phthalaldehydic acid 
Assign. Shift(ppm)
A 8.21 B 7.85 C 7.82 D 7.70 E 7.68 F 6.695
Hz ppm Int.3284.61 8.219 223 3276.82 8.200 249 3139.95 7.857 678 3132.17 7.838 1000 3124.08 7.818 750 3116.76 7.799 597 3115.84 7.797 524 3109.89 7.782 50 3108.22 7.778 48 3106.54 7.774 44 3105.62 7.771 43 3105.16 7.770 43 3104.40 7.768 41 3103.64 7.766 40 3101.50 7.761 38 3100.74 7.759 37 3099.67 7.756 36 3099.06 7.755 35 3098.30 7.753 35 3097.69 7.752 34 3096.62 7.749 33 3096.16 7.748 32 3095.55 7.746 32 3095.09 7.745 32 3094.33 7.743 31 3093.72 7.742 31 3093.26 7.740 31 3092.80 7.739 30 3092.19 7.738 30 3091.74 7.737 30 3091.28 7.735 30 3090.82 7.734 30 3090.36 7.733 30 3089.14 7.730 30 3086.09 7.722 31 3079.07 7.705 866 3072.81 7.689 666 3071.75 7.687 712 3066.56 7.674 783 3059.08 7.655 330 2678.68 6.703 400 2672.88 6.689 408
KBr disc
nujol mull
