2,5-DIMETHYLBENZOTHIAZOLE(95-26-1) IR2
Product Name2,5-DIMETHYLBENZOTHIAZOLE
CAS95-26-1
Molecular FormulaC9H9NS
Molecular Weight163.24
InChIInChI=1S/C9H9NS/c1-6-3-4-9-8(5-6)10-7(2)11-9/h3-5H,1-2H3
InChIKey XHANCLXYCNTZMM-UHFFFAOYSA-N
SmilesS1C2=CC=C(C)C=C2N=C1C
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MassMS-NW-4291 2,5-dimethylbenzothiazole C9H9NS (Mass of molecular ion: 163)
Source Temperature: 240 °C Sample Temperature: 170 °C Reservoir, 75 eV
27.0 1.5 38.0 1.0 39.0 3.7 45.0 4.8 50.0 1.7 51.0 4.3 52.0 1.7 59.0 1.7 62.0 1.2 63.0 3.5 69.0 6.9 70.0 1.7 71.0 1.4 77.0 10.8 78.0 15.3 79.0 1.6 81.5 3.1 82.0 1.7 89.0 1.2 91.0 1.1 93.0 1.2 95.0 1.2 118.0 1.5 121.0 37.1 122.0 20.0 123.0 3.6 124.0 1.0 130.0 3.4 148.0 6.0 162.0 32.1 163.0 100.0 164.0 11.9 165.0 4.9
parameter in DMSO-d6
90 MHz in CDCl3
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1H NMR 300 MHz C9 H9 N S 5 mol% in DMSO-d6 2,5-dimethylbenzothiazole 
Parameter ppm Hz
D(A) 7.72 D(B) 7.21 D(C) 7.86 J(A,B) 1.67 J(A,C) 0.47 J(B,C) 8.26 D(D) 2.44 D(E) 2.77 KATRITZKY,A.R. & TAKEUCHI,Y. ORG.MAGN.RESON. 2, 569 (1970)
Hz ppm Int.2362.23 7.874 133 2353.96 7.847 140 2316.80 7.723 152 2315.24 7.717 155 2167.88 7.226 96 2166.26 7.221 94 2159.61 7.199 88 2158.00 7.193 86 831.02 2.770 1000 732.01 2.440 1000
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1H NMR 89.56 MHz C9 H9 N S 0.043 g : 0.5 ml CDCl3 2,5-dimethylbenzothiazole Assign. Shift(ppm)
A 7.74 B 7.65 C 7.14 D 2.785 E 2.46
Hz ppm Int.693.44 7.743 89 692.69 7.735 104 691.94 7.726 95 689.38 7.698 94 681.19 7.606 121 643.38 7.184 59 642.13 7.170 58 635.25 7.094 42 634.00 7.080 41 249.44 2.786 1000 220.56 2.463 524
in CDCl3
KBr disc
nujol mull
