5,5′-Dithiobis(2-nitrobenzoic acid)(69-78-3) IR1
Product Name5,5′-Dithiobis(2-nitrobenzoic acid)
CAS69-78-3
Molecular FormulaC14H8N2O8S2
Molecular Weight396.35
InChIInChI=1S/C14H8N2O8S2/c17-13(18)9-5-7(1-3-11(9)15(21)22)25-26-8-2-4-12(16(23)24)10(6-8)14(19)20/h1-6H,(H,17,18)(H,19,20)
InChIKey KIUMMUBSPKGMOY-UHFFFAOYSA-N
SmilesS(C1C=CC([N+]([O-])=O)=C(C=1)C(O)=O)SC1C=CC([N+]([O-])=O)=C(C=1)C(O)=O
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MassMS-NW-7214 5,5'-dithiobis(2-nitrobenzoic acid) C14H8N2O8S2 (Mass of molecular ion: 396)
Source Temperature: 190 °C Sample Temperature: 190 °C Direct, 75 eV
17.0 2.8 18.0 12.7 28.0 4.0 30.0 43.0 37.0 1.0 38.0 2.2 39.0 5.9 44.0 28.6 45.0 11.7 46.0 1.2 50.0 4.0 51.0 3.8 52.0 2.4 53.0 4.0 55.0 1.7 57.0 3.0 58.0 3.9 61.0 1.6 62.0 5.8 63.0 31.7 64.0 6.1 65.0 5.8 69.0 15.1 70.0 9.8 71.0 5.3 74.0 3.2 75.0 4.6 76.0 1.7 77.0 1.2 79.0 1.9 81.0 2.8 82.0 6.1 83.0 1.7 84.0 1.5 85.0 3.0 91.0 1.0 92.0 4.1 93.0 1.4 94.0 1.1 95.0 13.2 96.0 19.6 97.0 6.0 98.0 3.0 106.0 2.9 107.0 4.4 108.0 10.2 109.0 6.9 110.0 1.4 111.0 1.8 120.0 1.7 122.0 1.7 123.0 9.6 124.0 26.0 125.0 10.2 126.0 2.4 127.0 1.4 135.0 1.0 138.0 3.5 139.0 4.6 140.0 2.9 141.0 1.7 150.0 4.6 151.0 24.5 152.0 29.3 153.0 6.1 154.0 3.0 155.0 11.4 156.0 1.5 158.0 1.2 168.0 7.5 169.0 5.2 170.0 1.6 171.0 2.1 182.0 8.1 183.0 1.6 184.0 1.7 198.0 1.3 199.0 10.8 200.0 1.5 201.0 1.4 202.0 1.3 214.0 1.5 230.0 1.6 232.0 1.3 248.0 1.4 258.0 5.9 259.0 1.2 276.0 2.3 308.0 5.7 309.0 1.0 352.0 21.4 353.0 3.9 354.0 2.6 364.0 1.2 366.0 2.9 380.0 1.1 396.0 100.0 397.0 18.4 398.0 12.5 399.0 2.1
400 MHz in DMSO-d6
90 MHz in DMSO-d6
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1H NMR 399.65 MHz C14 H8 N2 O8 S2 0.039 g : 0.5 ml DMSO-d6 5,5'-dithiobis(2-nitrobenzoic acid) 
Assign. Shift(ppm)
A 8.071 B 7.991 C 7.913
Hz ppm Int.3230.47 8.084 757 3221.80 8.062 976 3217.41 8.051 24 3194.95 7.995 910 3192.75 7.989 1000 3188.23 7.978 31 3167.24 7.926 609 3165.04 7.920 514 3158.69 7.904 474 3156.37 7.898 427
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1H NMR 89.56 MHz C14 H8 N2 O8 S2 0.042 g : 0.5 ml DMSO-d6 5,5'-dithiobis(2-nitrobenzoic acid) Assign. Shift(ppm)
A 12. B 8.060 C 7.99 D 7.919 J(B,C)=0.6HZ J(B,D)=8.3HZ J(C,D)=2.2HZ
Hz ppm Int.728.13 8.131 263 727.54 8.124 254 724.80 8.093 43 719.24 8.031 808 716.31 7.999 623 714.84 7.982 1000 712.50 7.956 894 710.35 7.932 412 704.20 7.863 284 702.05 7.839 216 700.49 7.822 66 699.12 7.807 47 696.78 7.781 34 696.39 7.776 33 695.61 7.767 30 694.63 7.757 27 694.24 7.752 27 692.77 7.736 26 692.09 7.728 27 690.53 7.711 26
DMSO-d6
KBr disc
nujol mull
