2-NITRO-5-THIOCYANATOBENZOIC ACID(30211-77-9) IR2
Product Name2-NITRO-5-THIOCYANATOBENZOIC ACID
CAS30211-77-9
Molecular FormulaC8H4N2O4S
Molecular Weight224.19
InChIInChI=1S/C8H4N2O4S/c9-4-15-5-1-2-7(10(13)14)6(3-5)8(11)12/h1-3H,(H,11,12)
InChIKey NQUNIMFHIWQQGJ-UHFFFAOYSA-N
SmilesC(O)(=O)C1=CC(SC#N)=CC=C1[N+]([O-])=O
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MassMS-NW-9369 2-nitro-5-thiocyanatobenzoic acid C8H4N2O4S (Mass of molecular ion: 224)
Source Temperature: 180 °C Sample Temperature: 150 °C Direct, 75 eV
30.0 5.0 45.0 3.1 50.0 2.3 53.0 1.5 62.0 1.9 63.0 7.8 64.0 2.0 69.0 3.1 70.0 1.1 74.0 3.5 75.0 4.3 76.0 1.1 78.0 1.4 83.0 1.2 85.0 1.0 90.0 1.4 92.0 1.8 95.0 7.5 96.0 1.6 106.0 2.4 107.0 1.8 108.0 1.4 122.0 4.2 123.0 35.4 124.0 3.5 125.0 1.8 133.0 2.0 134.0 3.9 138.0 2.4 150.0 8.7 166.0 2.4 176.0 2.7 178.0 4.3 180.0 7.1 194.0 20.3 195.0 2.0 196.0 1.1 207.0 1.5 208.0 1.5 224.0 100.0 225.0 10.6 226.0 5.8
400 MHz in DMSO-d6
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1H NMR 399.65 MHz C8 H4 N2 O4 S 0.036 g : 0.5 ml DMSO-d6 2-nitro-5-thiocyanatobenzoic acid 
Assign. Shift(ppm)
A 14. B 8.150 C 8.096 D 8.018 J(B,D)=8.5HZ J(C,D)=2.0HZ
Hz ppm Int.3262.45 8.164 724 3253.91 8.142 972 3237.06 8.100 892 3235.11 8.095 1000 3209.23 8.031 735 3207.03 8.025 639 3200.68 8.009 535 3198.49 8.004 483
in DMSO-d6
KBr disc
nujol mull
