1,2:3,4-DIBENZANTHRACENE(215-58-7) IR2
Product Name1,2:3,4-DIBENZANTHRACENE
CAS215-58-7
Molecular FormulaC22H14
Molecular Weight278.35
InChIInChI=1S/C22H14/c1-2-8-16-14-22-20-12-6-4-10-18(20)17-9-3-5-11-19(17)21(22)13-15(16)7-1/h1-14H
InChIKey RAASUWZPTOJQAY-UHFFFAOYSA-N
SmilesC1=C2C(C3C(C4C2=CC=CC=4)=CC=CC=3)=CC2=CC=CC=C12
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MassMS-IW-3108 benzo(b)triphenylene C22H14 (Mass of molecular ion: 278)
Source Temperature: 170 °C Sample Temperature: 170 °C Direct, 75 eV
112.0 1.7 113.0 1.6 124.0 2.7 124.5 1.4 125.0 4.8 125.5 1.1 126.0 2.0 136.0 1.6 136.5 1.2 137.0 6.9 137.5 2.9 138.0 13.6 138.5 5.3 139.0 15.7 139.5 3.7 248.0 1.3 250.0 2.1 252.0 1.1 274.0 6.3 275.0 3.1 276.0 21.4 277.0 7.8 278.0 100.0 279.0 23.9 280.0 2.9
400 MHz in CDCl3
90 MHz in CDCl3
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1H NMR 399.65 MHz C22 H14 13.3 mg : 0.5 ml CDCl3 benzo(b)triphenylene 
Assign. Shift(ppm)
A 9.015 B *1 8.719 C *1 8.531 D 8.040 E *2 7.62 F *2 7.61 G 7.537
Hz ppm Int.3602.91 9.016 968 3493.41 8.742 37 3489.50 8.732 308 3487.06 8.726 235 3483.76 8.718 185 3481.57 8.712 220 3479.98 8.708 332 3476.81 8.700 51 3417.11 8.551 44 3414.18 8.543 332 3412.72 8.540 219 3410.52 8.534 184 3407.35 8.526 252 3404.66 8.520 349 3401.00 8.510 45 3221.07 8.060 48 3218.26 8.053 314 3214.97 8.045 291 3212.04 8.038 301 3208.74 8.029 358 3205.93 8.022 79 3204.71 8.019 54 3057.50 7.651 78 3055.54 7.646 155 3054.08 7.642 37 3053.71 7.641 37 3053.10 7.640 39 3050.42 7.633 455 3048.46 7.628 545 3047.85 7.627 602 3044.43 7.618 1000 3040.89 7.609 630 3038.33 7.603 471 3035.16 7.595 52 3033.20 7.590 155 3031.37 7.586 92 3020.02 7.557 60 3017.09 7.550 579 3013.92 7.542 403 3010.74 7.534 417 3007.45 7.526 555 3004.64 7.519 68
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1H NMR 89.56 MHz C22 H14 0.013 g : 0.5 ml CDCl3 benzo(b)triphenylene Assign. Shift(ppm)
A 9.006 B *1 8.71 C *1 8.52 D 8.030 E *2 7.62 F *2 7.59 G 7.53
Hz ppm Int.806.63 9.007 1000 804.31 8.981 71 785.13 8.767 261 781.69 8.729 246 779.81 8.708 161 778.06 8.688 194 776.88 8.675 70 775.56 8.660 321 772.50 8.626 77 768.25 8.579 283 765.44 8.547 164 764.25 8.534 146 762.13 8.510 292 758.75 8.472 329 724.63 8.092 231 721.25 8.054 223 719.69 8.036 70 718.19 8.020 232 714.88 7.983 311 711.94 7.950 73 690.19 7.707 99 689.25 7.696 84 685.94 7.660 893 683.13 7.628 407 682.19 7.618 540 680.25 7.596 461 678.56 7.577 730 676.38 7.553 906 675.56 7.544 409 673.19 7.517 128 672.19 7.506 455 668.94 7.470 454 667.56 7.454 69
in CDCl3
KBr disc
nujol mull
