3,4-Diaminobenzoic acid(619-05-6) 13C NMR
Product Name3,4-Diaminobenzoic acid
CAS619-05-6
Molecular FormulaC7H8N2O2
Molecular Weight152.15
InChIInChI=1S/C7H8N2O2/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3H,8-9H2,(H,10,11)
InChIKey HEMGYNNCNNODNX-UHFFFAOYSA-N
SmilesC(O)(=O)C1=CC=C(N)C(N)=C1
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MassMS-NW-2395 3,4-diaminobenzoic acid C7H8N2O2 (Mass of molecular ion: 152)
Source Temperature: 250 °C Sample Temperature: 180 °C Direct, 75 eV
17.0 2.8 18.0 14.0 26.0 1.4 27.0 5.6 28.0 6.7 29.0 1.2 37.0 1.0 38.0 1.8 39.0 3.5 40.0 1.0 41.0 3.5 42.0 1.5 43.0 1.7 44.0 4.2 45.0 1.1 50.0 2.7 51.0 4.8 52.0 7.8 53.0 9.2 53.5 1.3 54.0 2.6 55.0 1.8 57.0 1.5 62.0 3.0 63.0 3.7 64.0 1.4 65.0 1.9 66.0 1.0 67.0 1.7 67.5 1.2 68.0 1.4 69.0 3.1 76.0 2.7 77.0 1.8 78.0 4.6 79.0 5.1 80.0 17.2 81.0 3.1 90.0 5.7 91.0 1.4 93.0 1.0 95.0 1.2 96.0 2.7 105.0 2.7 106.0 4.9 107.0 25.3 108.0 4.4 120.0 1.0 124.0 4.1 135.0 42.5 136.0 3.8 137.0 1.6 151.0 3.1 152.0 100.0 153.0 8.2
400 MHz in DMSO-d6
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1H NMR 399.65 MHz C7 H8 N2 O2 0.038 g : 0.5 ml DMSO-d6 3,4-diaminobenzoic acid 
Assign. Shift(ppm)
A 7.163 B 7.100 C 6.517 D 5.3 J(A,B)=1.8HZ J(B,C)=8.1HZ
Hz ppm Int.2864.07 7.167 912 2862.09 7.162 1000 2854.77 7.144 24 2854.31 7.143 24 2852.33 7.138 23 2851.72 7.136 23 2851.41 7.135 23 2842.86 7.114 516 2841.03 7.109 438 2834.78 7.094 539 2832.95 7.089 478 2617.49 6.550 22 2617.03 6.549 23 2608.64 6.528 871 2600.56 6.508 833 2113.65 5.289 28
in DMSO-d6
KBr disc
nujol mull
