5-Chlorobenzotriazole (94-97-3) MS
Product Name5-Chlorobenzotriazole
CAS94-97-3
Molecular FormulaC6H4ClN3
Molecular Weight153.57
InChIInChI=1S/C6H4ClN3/c7-4-1-2-5-6(3-4)9-10-8-5/h1-3H,(H,8,9,10)
InChIKey PZBQVZFITSVHAW-UHFFFAOYSA-N
SmilesN1C2=CC(Cl)=CC=C2N=N1
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MassMS-NW-6850 5-chlorobenzotriazole C6H4ClN3 (Mass of molecular ion: 153)
Source Temperature: 160 °C Sample Temperature: 120 °C Direct, 75 eV
18.0 3.1 26.0 1.7 28.0 2.9 29.0 2.9 36.0 2.2 37.0 12.1 38.0 13.5 39.0 6.7 40.0 1.2 44.0 1.6 44.5 7.0 47.0 2.6 48.0 1.1 49.0 3.5 50.0 4.9 51.0 3.4 52.0 15.8 60.0 2.6 61.0 12.3 62.0 24.9 62.5 2.9 63.0 86.4 64.0 12.1 65.0 5.4 72.0 3.6 73.0 6.5 74.0 3.5 75.0 3.3 76.0 2.0 76.5 1.5 86.0 1.6 87.0 2.8 88.0 4.6 89.0 12.1 90.0 40.5 91.0 3.1 97.0 3.6 98.0 30.1 99.0 3.6 100.0 9.6 124.0 3.5 125.0 75.5 126.0 6.5 127.0 25.5 128.0 1.7 153.0 100.0 154.0 8.2 155.0 32.0 156.0 2.6
parameter in DMSO-d6
90 MHz in DMSO-d6
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1H NMR 300 MHz C6 H4 Cl N3 0.036 g : 0.5 ml DMSO-d6 5-chlorobenzotriazole 
Parameter ppm Hz
D(A) 14.00 D(B) 8.06 D(C) 8.02 D(D) 7.479 J(B,C) 0.8 J(B,D) 1.86 J(C,D) 8.76
Hz ppm Int.4200.00 14.000 58 2418.64 8.062 1000 2417.48 8.058 963 2416.81 8.056 937 2410.80 8.036 834 2410.19 8.034 764 2402.04 8.007 901 2401.43 8.005 855 2248.91 7.496 720 2247.09 7.490 708 2240.16 7.467 649 2238.33 7.461 635
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1H NMR 89.56 MHz C6 H4 Cl N3 0.036 g : 0.5 ml DMSO-d6 5-chlorobenzotriazole Assign. Shift(ppm)
A 14. B 8.06 C 8.02 D 7.479 J(C,D)=8.8HZ. J(B,D)=1.9HZ. J(B,C)=0.6HZ.
Hz ppm Int.723.52 8.079 486 722.75 8.071 826 721.43 8.056 1000 720.88 8.050 977 712.53 7.956 766 711.87 7.949 721 674.50 7.532 821 672.63 7.511 777 665.70 7.434 556 663.83 7.413 569
in DMSO-d6
KBr disc
nujol mull
