Triphenylene(217-59-4) MS
Product NameTriphenylene
CAS217-59-4
Molecular FormulaC18H12
Molecular Weight228.29
InChIInChI=1S/C18H12/c1-2-8-14-13(7-1)15-9-3-4-11-17(15)18-12-6-5-10-16(14)18/h1-12H
InChIKey SLGBZMMZGDRARJ-UHFFFAOYSA-N
SmilesC1=C2C(C3C(C4C2=CC=CC=4)=CC=CC=3)=CC=C1
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MassMS-NW-0122 triphenylene C18H12 (Mass of molecular ion: 228)
Source Temperature: 180 °C Sample Temperature: 0 °C Direct, 75 eV
18.0 1.0 88.0 1.2 100.0 2.7 101.0 3.4 112.0 3.3 112.5 1.9 113.0 8.7 113.5 3.2 114.0 8.6 114.5 1.6 200.0 2.8 201.0 1.5 202.0 2.7 224.0 4.6 225.0 3.8 226.0 22.7 227.0 11.3 228.0 100.0 229.0 19.8 230.0 2.2
400 MHz in CDCl3
parameter in CS2
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1H NMR 399.65 MHz C18 H12 15.8 mg : 0.5 ml CDCl3 triphenylene 
Assign. Shift(ppm)
A 8.636 B 7.642
Hz ppm Int.3460.45 8.659 51 3459.35 8.656 67 3456.30 8.649 676 3452.88 8.640 545 3450.07 8.633 560 3446.66 8.625 712 3443.60 8.617 101 3439.94 8.608 24 3061.89 7.662 85 3058.72 7.654 1000 3055.42 7.646 795 3052.37 7.638 765 3049.07 7.630 940 3047.00 7.625 75 3046.02 7.622 103 3042.48 7.613 26
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1H NMR 300 MHz C18 H12 5 % in CS2 triphenylene Parameter ppm Hz
D(A) 8.43 D(B) 7.50 J(A,A') 0.5 J(A,B) 8.3 J(A,B') 1.3 J(A',B) 1.3 J(A',B') 8.3 J(B,B') 7.0 BARTLE,K.D. ET AL. SPECTROCHIM.ACTA 22, 941 1966
Hz ppm Int.2537.93 8.460 83 2537.08 8.457 98 2533.86 8.446 934 2530.52 8.435 815 2527.62 8.425 801 2524.27 8.414 1000 2521.00 8.403 111 2520.25 8.401 96 2258.75 7.529 96 2258.00 7.527 111 2254.74 7.516 1000 2251.39 7.505 805 2248.49 7.495 818 2245.15 7.484 934 2241.93 7.473 98 2241.08 7.470 83
in CDCl3
KBr disc
nujol mull
ANION RADICAL, REDUCTION WITH NA IN MTHF
DIANION RADICAL, REDUCTION WITH K IN MTHF
