4-Nitrophthalic acid(610-27-5) MS
Product Name4-Nitrophthalic acid
CAS610-27-5
Molecular FormulaC8H5NO6
Molecular Weight211.13
InChIInChI=1S/C8H5NO6/c10-7(11)5-2-1-4(9(14)15)3-6(5)8(12)13/h1-3H,(H,10,11)(H,12,13)
InChIKey SLBQXWXKPNIVSQ-UHFFFAOYSA-N
SmilesC1(C(O)=O)=CC=C([N+]([O-])=O)C=C1C(O)=O
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MassMS-KW-0256 4-nitrophthalic acid C8H5NO6 (Mass of molecular ion: 211)
Source Temperature: 170 °C Sample Temperature: 160 °C Direct, 75 eV
17.0 4.6 18.0 22.4 28.0 7.5 30.0 6.5 37.0 6.6 37.5 2.9 38.0 4.0 39.0 2.3 44.0 3.7 45.0 1.3 49.0 2.6 50.0 4.3 51.0 2.1 53.0 5.0 61.0 3.3 62.0 4.2 63.0 5.6 64.0 2.2 65.0 8.2 73.0 7.4 74.0 39.3 75.0 98.2 76.0 7.1 77.0 1.1 81.0 1.1 91.0 3.7 92.0 1.4 93.0 1.0 103.0 76.1 104.0 6.1 109.0 1.1 119.0 2.2 120.0 1.1 121.0 5.8 137.0 1.8 147.0 1.4 148.0 1.6 149.0 100.0 150.0 8.4 163.0 1.1 167.0 10.1 193.0 19.4 194.0 2.2
400 MHz in DMSO-d6
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1H NMR 399.65 MHz C8H5NO6 0.039 g : 0.5 ml DMSO-d6 4-nitrophthalic acid 
Assign. Shift(ppm)
A 8.474 B 8.430 C 7.911 COOH : in baseline
Hz ppm Int.3388.92 8.477 823 3386.72 8.472 1000 3375.49 8.444 686 3373.05 8.438 489 3366.95 8.422 685 3364.75 8.417 557 3166.75 7.922 869 3158.21 7.900 800
in DMSO-d6
in D2O
KBr disc
nujol mull
