Benzoguanamine(91-76-9) IR2
Product NameBenzoguanamine
CAS91-76-9
Molecular FormulaC9H9N5
Molecular Weight187.2
InChIInChI=1S/C9H9N5/c10-8-12-7(13-9(11)14-8)6-4-2-1-3-5-6/h1-5H,(H4,10,11,12,13,14)
InChIKey GZVHEAJQGPRDLQ-UHFFFAOYSA-N
SmilesN1=C(C2=CC=CC=C2)N=C(N)N=C1N
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MassMS-NW-0183 2,4-diamino-6-phenyl-1,3,5-triazine C9H9N5 (Mass of molecular ion: 187)
Source Temperature: 180 °C Sample Temperature: 0 °C Direct, 75 eV
28.0 2.1 39.0 1.5 42.0 2.8 43.0 19.6 50.0 3.5 51.0 5.3 52.0 1.5 68.0 2.9 75.0 2.1 76.0 9.1 77.0 9.2 83.0 2.0 84.0 1.3 102.0 1.2 103.0 23.2 104.0 23.2 105.0 1.8 117.0 1.3 118.0 1.8 119.0 1.7 129.0 1.4 144.0 4.9 145.0 1.4 146.0 3.0 186.0 37.0 187.0 100.0 188.0 12.1
400 MHz in DMSO-d6
90 MHz in DMSO-d6
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1H NMR 399.65 MHz C9 H9 N5 0.038 g : 0.5 ml DMSO-d6 2,4-diamino-6-phenyl-1,3,5-triazine 
Assign. Shift(ppm)
A 8.291 B 7.524 C 7.486 D 6.85
Hz ppm Int.3326.42 8.324 33 3318.48 8.304 789 3317.02 8.300 981 3315.43 8.296 475 3312.38 8.289 350 3310.42 8.284 1000 3308.72 8.280 803 3017.94 7.552 84 3016.48 7.548 144 3014.89 7.544 113 3012.82 7.539 120 3009.28 7.530 503 3006.35 7.523 224 3003.91 7.517 411 3002.32 7.513 653 3000.61 7.509 469 2997.80 7.502 897 2992.55 7.488 466 2990.48 7.483 970 2985.47 7.471 187 2983.89 7.467 348 2981.81 7.462 232 2738.65 6.853 428
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1H NMR 89.56 MHz C9 H9 N5 0.046 g : 0.5 ml DMSO-d6 2,4-diamino-6-phenyl-1,3,5-triazine Assign. Shift(ppm)
A 8.29 B 7.53 C 7.48 D 6.79
Hz ppm Int.747.75 8.350 314 745.94 8.329 362 745.44 8.324 375 742.31 8.289 404 741.31 8.278 317 740.19 8.265 215 738.81 8.250 335 737.88 8.239 406 678.38 7.575 116 677.88 7.570 107 677.50 7.565 110 674.56 7.532 884 672.44 7.509 752 669.50 7.476 433 668.94 7.470 436 667.63 7.455 426 665.63 7.433 103 665.31 7.429 96 663.69 7.411 127 608.25 6.792 1000
DMSO-d6
KBr disc
nujol mull
4880 A,200 M,powder
