2-Methylbenzoxazole(95-21-6) MS
Product Name2-Methylbenzoxazole
CAS95-21-6
Molecular FormulaC8H7NO
Molecular Weight133.15
InChIInChI=1S/C8H7NO/c1-6-9-7-4-2-3-5-8(7)10-6/h2-5H,1H3
InChIKey DQSHFKPKFISSNM-UHFFFAOYSA-N
SmilesO1C2=CC=CC=C2N=C1C
-
MassMS-NW-3466 2-methylbenzoxazole C8H7NO (Mass of molecular ion: 133)
Source Temperature: 270 °C Sample Temperature: 180 °C Reservoir, 75 eV
15.0 1.3 26.0 1.7 27.0 1.9 28.0 1.1 37.0 2.2 38.0 6.3 39.0 3.6 41.0 1.3 42.0 1.3 43.0 1.9 50.0 2.5 51.0 4.2 52.0 3.7 52.5 4.5 53.0 1.9 61.0 1.3 62.0 4.0 63.0 20.2 64.0 24.6 65.0 6.3 66.5 1.4 76.0 1.4 77.0 2.6 78.0 12.7 79.0 3.0 90.0 1.0 91.0 2.0 92.0 10.0 93.0 4.0 104.0 12.4 105.0 12.7 106.0 1.3 132.0 3.5 133.0 100.0 134.0 9.8
90 MHz in CDCl3
parameter in acetone
parameter in DMSO-d6
-
1H NMR 89.56 MHz C8 H7 N O 0.04 ml : 0.5 ml CDCl3 2-methylbenzoxazole 
Assign. Shift(ppm)
A 7.69 B 7.49 C *1 7.32 D *1 7.34 E 2.661
Hz ppm Int.694.50 7.755 42 693.94 7.749 44 690.94 7.715 61 689.44 7.699 44 687.44 7.676 48 685.44 7.654 69 684.81 7.647 73 677.38 7.564 35 676.75 7.557 33 674.25 7.529 37 672.88 7.514 36 671.06 7.493 75 667.94 7.459 100 667.19 7.450 90 663.56 7.410 76 659.44 7.364 195 657.63 7.343 48 656.31 7.329 106 655.81 7.323 116 653.88 7.302 95 652.88 7.290 68 650.06 7.259 115 238.31 2.661 1000 234.56 2.620 31
-
1H NMR 300 MHz C8 H7 N O in acetone 2-methylbenzoxazole Parameter ppm Hz
D(A) 7.597 D(B) 7.310 D(C) 7.322 D(D) 7.537 J(A,B) 8.04 J(A,C) 1.19 J(A,D) 0.70 J(B,C) 7.54 J(B,D) 1.10 J(C,D) 8.13 D(E) 2.588 TOBIASON,F.L. & GOLDSTEIN,J.H. SPECTROCHIM.ACTA 23A, 1385 (1967)
Hz ppm Int.2284.25 7.614 47 2283.59 7.612 50 2281.89 7.606 40 2278.98 7.597 75 2277.47 7.592 45 2275.02 7.583 58 2274.36 7.581 60 2270.74 7.569 14 2270.13 7.567 11 2266.32 7.554 47 2265.66 7.552 46 2263.35 7.544 40 2261.75 7.539 70 2258.65 7.529 46 2257.09 7.524 64 2256.48 7.522 59 2253.42 7.511 11 2204.77 7.349 23 2199.68 7.332 106 2198.79 7.329 108 2197.28 7.324 82 2194.93 7.316 102 2194.27 7.314 100 2191.92 7.306 74 2190.27 7.301 93 2189.71 7.299 92 2184.44 7.281 16 776.41 2.588 1000
-
1H NMR 300 MHz C8 H7 N O 5 mol% in DMSO-d6 2-methylbenzoxazole Parameter ppm Hz
D(A) 7.67 D(B) 7.34 D(C) 7.35 D(D) 7.64 J(A,B) 8.33 J(A,C) 0.53 J(A,D) 0.74 J(B,C) 7.23 J(B,D) 1.61 J(C,D) 8.01 D(E) 2.58 KATRITZKY,A.R. & TAKEUCHI,Y. ORG.MAGN.RESON. 2, 569 (1970)
Hz ppm Int.2308.94 7.696 11 2305.36 7.685 59 2303.98 7.680 45 2300.84 7.669 70 2299.12 7.664 56 2297.07 7.657 116 2296.69 7.656 116 2294.07 7.647 57 2292.40 7.641 66 2289.63 7.632 49 2287.68 7.626 70 2284.63 7.615 12 2213.32 7.378 23 2210.89 7.370 15 2207.93 7.360 155 2206.21 7.354 90 2203.64 7.345 102 2202.64 7.342 103 2200.83 7.336 81 2199.06 7.330 100 2198.40 7.328 97 2195.39 7.318 10 2193.73 7.312 18 774.02 2.580 1000
in CDCl3
KBr disc
liquid film
nujol mull
