Diphenyl sulfide(139-66-2) MS
Product NameDiphenyl sulfide
CAS139-66-2
Molecular FormulaC12H10S
Molecular Weight186.27
InChIInChI=1S/C12H10S/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h1-10H
InChIKey LTYMSROWYAPPGB-UHFFFAOYSA-N
SmilesS(C1=CC=CC=C1)C1=CC=CC=C1
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MassMS-IW-5634 diphenyl sulfide C12H10S (Mass of molecular ion: 186)
Source Temperature: 220 °C Sample Temperature: 150 °C Reservoir, 75 eV
39.0 3.0 45.0 1.2 50.0 2.5 51.0 11.4 63.0 1.4 65.0 5.4 66.0 1.3 69.0 3.3 74.0 1.0 75.0 1.0 76.0 1.2 77.0 9.6 79.0 2.1 80.0 1.6 82.0 1.0 84.0 1.0 92.0 7.6 92.5 1.5 93.0 3.1 102.0 1.4 108.0 1.6 109.0 4.2 110.0 1.3 115.0 2.3 139.0 1.9 141.0 2.5 142.0 1.4 151.0 1.2 152.0 7.2 153.0 4.2 154.0 2.7 171.0 4.3 183.0 1.6 184.0 25.8 185.0 66.0 186.0 100.0 187.0 16.2 188.0 5.2
parameter neat
90 MHz in CDCl3
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1H NMR 300 MHz C12 H10 S neat diphenyl sulfide 
Parameter ppm Hz
D(A) 7.204 D(B) 7.056 D(C) 7.004 J(A,A') 2.01 J(A,B) 7.84 J(A,B') 0.56 J(A,C) 1.22 J(A',B) 0.56 J(A',B') 7.84 J(A',C) 1.22 J(B,B') 1.50 J(B,C) 7.44 J(B',C) 7.44 HAYAMIZU,K. ET AL. J.MOL.SPECTROSC. 25, 422 (1968)
Hz ppm Int.2166.41 7.221 540 2164.79 7.216 727 2162.66 7.209 251 2159.81 7.199 461 2158.13 7.194 908 2156.78 7.189 883 2154.17 7.181 112 2148.90 7.163 11 2126.09 7.087 250 2123.94 7.080 315 2122.20 7.074 169 2120.07 7.067 161 2118.17 7.061 656 2117.42 7.058 1000 2115.90 7.053 396 2115.16 7.051 268 2111.61 7.039 388 2110.11 7.034 688 2108.10 7.027 380 2106.47 7.022 632 2104.92 7.016 327 2102.45 7.008 167 2099.49 6.998 358 2095.98 6.987 70 2093.81 6.979 72 2092.39 6.975 110 2091.01 6.970 54
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1H NMR 89.56 MHz C12 H10 S 10.7 mol% in CDCl3 diphenyl sulfide Assign. Shift(ppm)
A 7.08 to 7.44
Hz ppm Int.662.63 7.399 52 662.00 7.392 72 660.19 7.372 118 658.44 7.352 170 657.50 7.342 222 656.69 7.333 213 656.13 7.327 221 655.44 7.319 137 654.88 7.313 176 653.81 7.301 338 653.31 7.295 476 653.00 7.292 394 652.44 7.285 359 651.69 7.277 1000 651.25 7.272 900 650.31 7.262 523 648.88 7.246 893 648.13 7.237 764 646.88 7.223 504 646.19 7.216 188 645.25 7.205 248 644.56 7.197 366 643.31 7.184 415 642.69 7.177 177 641.88 7.168 69 640.69 7.154 356 639.69 7.143 96 638.56 7.130 63
in CDCl3
liquid film
4880 A,200 M,liquid
