2-Nitroaniline-4-sulfonic acid(616-84-2) IR1
Product Name2-Nitroaniline-4-sulfonic acid
CAS616-84-2
Molecular FormulaC6H6N2O5S
Molecular Weight218.19
InChIInChI=1S/C6H6N2O5S/c7-5-2-1-4(14(11,12)13)3-6(5)8(9)10/h1-3H,7H2,(H,11,12,13)
InChIKey VZLLZDZTQPBHAZ-UHFFFAOYSA-N
SmilesC1(S(O)(=O)=O)=CC=C(N)C([N+]([O-])=O)=C1
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MassMS-NW-0737 3-nitrosulfanilic acid C6H6N2O5S (Mass of molecular ion: 218)
Source Temperature: 170 °C Sample Temperature: 160 °C Direct, 75 eV
16.0 5.5 17.0 7.2 18.0 22.4 26.0 2.0 27.0 5.8 28.0 15.4 29.0 1.6 30.0 4.2 32.0 2.1 37.0 3.3 38.0 7.0 39.0 17.5 40.0 2.5 41.0 8.7 42.0 3.6 43.0 4.6 44.0 10.5 48.0 6.1 50.0 4.1 51.0 6.3 52.0 14.8 53.0 5.3 54.0 3.0 55.0 5.1 56.0 2.7 57.0 4.2 60.0 1.4 61.0 2.6 62.0 4.7 63.0 12.6 64.0 14.0 65.0 62.9 66.0 9.0 67.0 3.1 68.0 1.9 69.0 3.7 70.0 2.2 71.0 2.4 73.0 1.6 74.0 1.8 75.0 2.3 76.0 2.3 77.0 7.6 78.0 4.2 79.0 3.5 80.0 13.9 81.0 3.2 82.0 1.7 83.0 2.9 84.0 2.4 85.0 1.4 89.0 1.2 90.0 4.8 91.0 10.9 92.0 59.8 93.0 5.6 94.0 1.1 95.0 2.0 96.0 1.6 97.0 2.2 98.0 2.2 103.0 1.1 104.0 3.1 105.0 1.4 106.0 1.2 107.0 2.6 108.0 9.7 109.0 1.7 111.0 1.5 115.0 1.7 119.0 1.2 120.0 1.9 121.0 4.4 122.0 3.8 123.0 1.1 124.0 1.1 138.0 100.0 139.0 6.9 140.0 1.5 141.0 1.4 143.0 1.8 172.0 1.6 188.0 2.2 218.0 3.7 223.0 1.1
parameter in D2O
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1H NMR 300 MHz C6 H6 N2 O5 S saturated in D2O 3-nitrosulfanilic acid 
Parameter ppm Hz
D(A) 8.401 D(B) 7.659 D(C) 6.961 J(A,B) 2.1 J(A,C) 0.4 J(B,C) 8.9
Hz ppm Int.2521.34 8.404 983 2519.28 8.398 1000 2303.28 7.678 579 2301.20 7.671 570 2294.39 7.648 631 2292.30 7.641 619 2092.67 6.976 987 2083.76 6.946 896
in D2O
KBr disc
nujol mull
