3,4-Dichlorobenzoic acid(51-44-5) MS
Product Name3,4-Dichlorobenzoic acid
CAS51-44-5
Molecular FormulaC7H4Cl2O2
Molecular Weight191.01
InChIInChI=1S/C7H4Cl2O2/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3H,(H,10,11)
InChIKey VPHHJAOJUJHJKD-UHFFFAOYSA-N
SmilesC(O)(=O)C1=CC=C(Cl)C(Cl)=C1
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MassMS-NW-4797 3,4-dichlorobenzoic acid C7H4Cl2O2 (Mass of molecular ion: 190)
Source Temperature: 260 °C Sample Temperature: 180 °C Reservoir, 75 eV
18.0 2.2 28.0 1.5 36.0 2.6 37.0 4.9 38.0 2.4 39.0 1.3 44.0 1.2 45.0 4.3 49.0 2.7 50.0 8.4 51.0 2.6 53.0 1.4 54.5 3.3 55.0 3.0 55.5 1.3 56.0 1.0 61.0 1.9 62.0 1.7 63.0 3.9 72.0 1.5 72.5 2.4 73.0 6.9 73.5 1.5 74.0 20.9 75.0 19.8 76.0 1.8 81.0 2.1 82.0 1.4 84.0 5.8 85.0 3.7 86.0 2.2 86.5 2.3 87.0 1.5 87.5 1.4 99.0 6.5 101.0 2.3 108.0 1.5 109.0 17.2 110.0 6.5 111.0 10.8 112.0 2.3 113.0 1.8 144.0 1.6 145.0 38.9 146.0 4.1 147.0 24.9 148.0 2.4 149.0 4.3 162.0 3.0 164.0 1.9 173.0 98.8 174.0 8.2 175.0 64.1 176.0 5.3 177.0 10.6 190.0 100.0 191.0 7.9 192.0 63.7 193.0 5.4 194.0 10.7
400 MHz in DMSO-d6
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1H NMR 399.65 MHz C7 H4 Cl2 O2 0.032 g : 0.5 ml DMSO-d6 3,4-dichlorobenzoic acid 
Assign. Shift(ppm)
A 13.5 B 8.064 C 7.893 D 7.777
Hz ppm Int.3223.85 8.067 851 3222.14 8.063 943 3160.60 7.909 464 3158.46 7.904 482 3155.90 7.897 24 3152.05 7.888 642 3150.13 7.883 724 3147.57 7.876 21 3146.50 7.874 21 3111.88 7.787 1000 3107.82 7.777 32 3103.55 7.766 749 3100.77 7.759 21
KBr disc
nujol mull
