Perylene(198-55-0) IR1
Molecular FormulaC20H12
Molecular Weight252.31
InChIInChI=1S/C20H12/c1-5-13-6-2-11-17-18-12-4-8-14-7-3-10-16(20(14)18)15(9-1)19(13)17/h1-12H
InChIKey CSHWQDPOILHKBI-UHFFFAOYSA-N
SmilesC1=C2C3=C(C4C5=C(C=CC=C52)C=CC=4)C=CC=C3C=C1
-
MassMS-NW-0115 perylene C20H12 (Mass of molecular ion: 252)
Source Temperature: 220 °C Sample Temperature: 0 °C Direct, 75 eV
18.0 2.4 28.0 3.4 32.0 1.4 112.0 3.0 112.5 1.0 113.0 3.1 124.0 4.1 124.5 2.6 125.0 10.7 125.5 2.8 126.0 13.8 126.5 3.0 224.0 1.6 226.0 1.2 248.0 3.4 249.0 2.8 250.0 18.1 251.0 6.4 252.0 100.0 253.0 22.1 254.0 2.3
400 MHz in CDCl3
90 MHz in CDCl3
-
1H NMR 399.65 MHz C20 H12 saturated in CDCl3 perylene 
Assign. Shift(ppm)
A 8.188 B 7.678 C 7.479 J(A,C)=J(B,C)=7.6HZ.
Hz ppm Int.3282.10 8.213 27 3276.37 8.199 691 3268.68 8.179 749 3260.74 8.159 41 3258.54 8.154 30 3257.93 8.152 28 3257.69 8.152 28 3256.96 8.150 28 3256.47 8.149 28 3255.62 8.147 27 3080.08 7.707 26 3072.75 7.689 638 3064.82 7.669 784 3056.15 7.648 34 3055.18 7.645 29 3054.08 7.642 26 3000.37 7.508 42 2996.22 7.498 689 2988.65 7.479 1000 2980.71 7.459 549
-
1H NMR 89.56 MHz C20 H12 0.017 g : 0.5 ml CDCl3 perylene Assign. Shift(ppm)
A 8.179 B 7.662 C 7.478 400MHZ : HSP-40-299
Hz ppm Int.737.19 8.232 545 735.81 8.216 530 730.00 8.151 640 728.63 8.136 693 692.56 7.733 320 691.13 7.717 413 689.25 7.696 71 684.38 7.642 883 683.00 7.627 783 681.00 7.604 69 677.69 7.567 59 675.56 7.544 1000 668.31 7.463 858 667.38 7.452 501 660.19 7.372 345
in CDCl3
KBr disc
nujol mull
CATION RADICAL
