4-Chloro-3-nitrobenzoic acid(96-99-1) IR1
Product Name4-Chloro-3-nitrobenzoic acid
CAS96-99-1
Molecular FormulaC7H4ClNO4
Molecular Weight201.56
InChIInChI=1S/C7H4ClNO4/c8-5-2-1-4(7(10)11)3-6(5)9(12)13/h1-3H,(H,10,11)
InChIKey DFXQXFGFOLXAPO-UHFFFAOYSA-N
SmilesC(O)(=O)C1=CC=C(Cl)C([N+]([O-])=O)=C1
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MassMS-NW-1616 4-chloro-3-nitrobenzoic acid C7H4ClNO4 (Mass of molecular ion: 201)
Source Temperature: 200 °C Sample Temperature: 140 °C Direct, 75 eV
17.0 1.7 18.0 7.3 27.0 1.4 28.0 2.0 29.0 1.4 30.0 60.2 36.0 1.5 37.0 6.4 38.0 5.1 39.0 6.1 44.0 2.4 45.0 7.5 46.0 1.4 49.0 3.4 50.0 16.5 51.0 11.6 52.0 1.4 53.0 5.1 55.0 1.4 60.0 1.1 61.0 4.1 62.0 4.7 63.0 17.3 64.0 3.1 72.0 1.4 73.0 24.1 74.0 29.6 75.0 42.9 76.0 4.7 79.0 1.1 84.0 6.5 85.0 3.7 86.0 2.5 87.0 3.9 89.0 1.3 90.0 1.3 91.0 2.8 92.0 2.1 98.0 1.5 99.0 86.8 100.0 5.2 101.0 28.0 102.0 2.2 103.0 1.7 107.0 2.0 108.0 1.7 109.0 9.2 110.0 13.8 111.0 5.5 112.0 4.5 113.0 1.0 115.0 28.2 116.0 1.6 117.0 9.2 126.0 4.3 127.0 3.1 128.0 1.6 129.0 1.0 137.0 2.7 138.0 8.6 139.0 4.2 140.0 2.9 141.0 1.0 143.0 8.7 145.0 3.0 154.0 1.5 155.0 14.9 156.0 4.0 157.0 5.4 158.0 1.2 171.0 34.3 172.0 2.9 173.0 11.5 184.0 5.4 185.0 3.7 186.0 2.2 187.0 1.3 201.0 100.0 202.0 8.2 203.0 33.6 204.0 2.8
400 MHz in DMSO-d6
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1H NMR 399.65 MHz C7 H4 Cl N O4 0.038 g : 0.5 ml DMSO-d6 4-chloro-3-nitrobenzoic acid 
Assign. Shift(ppm)
A 12.4 B 8.496 C 8.189 D 7.914
Hz ppm Int.3396.48 8.499 934 3394.53 8.494 975 3278.32 8.203 485 3276.37 8.199 445 3270.02 8.183 537 3267.82 8.177 549 3166.99 7.925 1000 3162.84 7.915 37 3158.69 7.904 858 3154.79 7.894 28
KBr disc
nujol mull
4880 A,200 M,powder
