1H-Benzotriazole(95-14-7) IR2
Product Name1H-Benzotriazole
CAS95-14-7
Molecular FormulaC6H5N3
Molecular Weight119.12
InChIInChI=1S/C6H5N3/c1-2-4-6-5(3-1)7-9-8-6/h1-4H,(H,7,8,9)
InChIKey QRUDEWIWKLJBPS-UHFFFAOYSA-N
SmilesN1C2=CC=CC=C2N=N1
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MassMS-IW-1948 benzotriazole C6H5N3 (Mass of molecular ion: 119)
Source Temperature: 110 °C Sample Temperature: 100 °C Direct, 75 eV
18.0 3.5 28.0 2.5 37.0 4.2 38.0 8.3 39.0 7.4 40.0 2.2 41.0 7.2 44.5 1.7 45.5 2.1 50.0 1.8 51.0 2.7 52.0 12.0 61.0 2.4 62.0 4.6 63.0 23.6 64.0 43.4 65.0 11.3 76.0 1.0 90.0 3.1 91.0 71.8 92.0 5.2 119.0 100.0 120.0 7.9
parameter in acetone
90 MHz in CDCl3
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1H NMR 300 MHz C6 H5 N3 5 mol% in acetone benzotriazole 
Parameter ppm Hz
D(A) 7.946 D(B) 7.468 J(A,A') 0.86 J(A,B) 8.25 J(A,B') 1.05 J(A',B) 1.05 J(A',B') 8.25 J(B,B') 7.02 D(C) 14.9 RONDEAU,R.E. ET AL. J.MOL.SPECTROSC. 26, 139 (1968)
Hz ppm Int.4469.97 14.900 1000 2393.22 7.977 36 2391.71 7.972 50 2388.61 7.962 477 2385.45 7.951 403 2382.43 7.941 376 2379.34 7.931 542 2376.18 7.921 61 2374.73 7.916 46 2249.51 7.498 46 2248.14 7.494 61 2244.98 7.483 542 2241.82 7.473 376 2238.79 7.463 403 2235.70 7.452 477 2232.54 7.442 50 2231.03 7.437 36
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1H NMR 89.56 MHz C6 H5 N3 0.057 g : 0.5 ml CDCl3 benzotriazole Assign. Shift(ppm)
A 16. B 7.946 C 7.393
Hz ppm Int.720.11 8.041 100 717.15 8.008 709 714.07 7.974 648 710.55 7.934 605 707.69 7.902 1000 704.50 7.867 181 703.19 7.852 141 670.87 7.491 112 669.55 7.476 151 666.36 7.441 991 664.82 7.424 176 663.28 7.406 600 660.10 7.371 676 657.02 7.337 754 654.05 7.303 120 652.40 7.285 93
in CDCl3
KBr disc
nujol mull
