Bis(4-nitrophenyl) phosphate(645-15-8) 1H NMR
Product NameBis(4-nitrophenyl) phosphate
CAS645-15-8
Molecular FormulaC12H9N2O8P
Molecular Weight340.18
InChIInChI=1S/C12H9N2O8P/c15-13(16)9-1-5-11(6-2-9)21-23(19,20)22-12-7-3-10(4-8-12)14(17)18/h1-8H,(H,19,20)
InChIKey MHSVUSZEHNVFKW-UHFFFAOYSA-N
SmilesP(O)(OC1=CC=C([N+]([O-])=O)C=C1)(OC1=CC=C([N+]([O-])=O)C=C1)=O
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MassMS-NW-6255 bis(p-nitrophenyl) hydrogen phosphate C12H9N2O8P (Mass of molecular ion: 340)
Source Temperature: 230 °C Sample Temperature: 210 °C Direct, 75 eV
17.0 1.7 18.0 6.5 26.0 4.6 27.0 6.3 28.0 6.8 29.0 2.1 30.0 13.3 31.0 1.0 37.0 4.6 38.0 11.5 39.0 49.7 40.0 1.8 42.0 1.1 43.0 1.2 44.0 2.5 46.0 1.2 47.0 1.9 49.0 1.5 50.0 10.6 51.0 7.1 52.0 7.4 53.0 13.2 54.0 3.0 55.0 2.5 61.0 4.1 62.0 8.7 63.0 23.7 64.0 14.0 65.0 76.4 66.0 5.6 67.0 1.2 73.0 1.2 74.0 5.0 75.0 16.5 76.0 8.4 77.0 1.8 79.0 2.4 80.0 2.6 81.0 23.2 82.0 2.2 91.0 1.1 92.0 6.0 93.0 23.0 94.0 2.7 95.0 1.0 107.0 4.7 108.0 1.8 109.0 72.2 110.0 5.0 111.0 1.1 122.0 1.9 123.0 7.8 127.0 1.0 128.0 1.3 138.0 1.3 139.0 100.0 140.0 8.6 141.0 1.1 155.0 2.4 156.0 3.3 168.0 2.6 169.0 3.0 172.0 1.4 173.0 1.0 183.0 1.0 184.0 1.5 185.0 1.3 186.0 1.2 202.0 1.1 213.0 1.1 230.0 2.8 242.0 1.6 243.0 2.7 248.0 1.1 260.0 2.1 277.0 1.5 293.0 1.3 310.0 2.2 323.0 2.1 324.0 2.0 339.0 6.4 340.0 22.4 341.0 3.8
400 MHz in DMSO-d6
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1H NMR 399.65 MHz C12 H9 N2 O8 P 0.039 g : 0.5 ml DMSO-d6 bis(p-nitrophenyl) hydrogen phosphate 
Assign. Shift(ppm)
A 8.254 B 7.461 C 7.13
Hz ppm Int.3306.88 8.275 103 3303.53 8.267 931 3301.54 8.262 298 3296.51 8.249 324 3294.53 8.244 1000 3291.17 8.236 115 2990.11 7.482 104 2989.35 7.480 120 2986.76 7.474 772 2985.99 7.472 790 2984.62 7.469 286 2983.70 7.466 238 2979.74 7.456 255 2978.82 7.454 304 2977.45 7.451 766 2976.68 7.449 711 2974.09 7.442 90 2973.33 7.440 78 2851.26 7.135 155
in DMSO-d6
KBr disc
nujol mull
4880 A,200 M,powder
