Diphenylacetylene(501-65-5) 1H NMR
Product NameDiphenylacetylene
CAS501-65-5
Molecular FormulaC14H10
Molecular Weight178.23
InChIInChI=1S/C14H10/c1-3-7-13(8-4-1)11-12-14-9-5-2-6-10-14/h1-10H
InChIKey JRXXLCKWQFKACW-UHFFFAOYSA-N
SmilesC(C1=CC=CC=C1)#CC1=CC=CC=C1
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MassMS-NW-2603 diphenylacetylene C14H10 (Mass of molecular ion: 178)
Source Temperature: 280 °C Sample Temperature: 180 °C Reservoir, 75 eV
39.0 1.1 50.0 1.2 51.0 1.5 63.0 1.9 74.0 1.6 75.0 1.7 76.0 4.6 77.0 1.2 87.0 1.3 88.0 1.8 89.0 4.3 98.0 1.1 102.0 1.3 126.0 3.6 139.0 2.3 150.0 3.0 151.0 6.1 152.0 6.9 175.0 1.3 176.0 13.8 177.0 9.1 178.0 100.0 179.0 15.2 180.0 1.0
90 MHz in CDCl3
parameter in CDCl3
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1H NMR 89.56 MHz C14 H10 0.042 g : 0.5 ml CDCl3 diphenylacetylene 
Assign. Shift(ppm)
A 7.51 B 7.41 to 7.22
Hz ppm Int.681.19 7.606 46 679.56 7.588 304 678.75 7.579 102 677.94 7.570 211 677.31 7.563 198 676.00 7.549 534 675.38 7.542 268 674.38 7.530 346 672.38 7.508 677 671.31 7.496 457 669.69 7.478 794 668.81 7.468 274 667.25 7.451 211 666.31 7.440 185 665.13 7.427 105 664.50 7.420 75 662.00 7.392 156 661.19 7.383 178 660.88 7.380 179 660.25 7.373 374 659.19 7.361 285 657.94 7.347 985 657.44 7.341 809 656.81 7.334 520 655.56 7.320 609 654.31 7.306 934 653.63 7.299 537 652.56 7.287 268 651.31 7.273 1000 650.13 7.260 244 648.25 7.239 49 647.69 7.232 77
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1H NMR 300 MHz C14 H10 0.13 M in CCl4 diphenylacetylene Parameter ppm Hz
D(A) 7.461 D(B) 7.219 D(C) 7.194 J(A,A') 1.79 J(A,B) 7.80 J(A,B') 0.62 J(A,C) 1.27 J(A',B) 0.62 J(A',B') 7.80 J(A',C) 1.27 J(B,B') 1.39 J(B,C) 7.47 J(B',C) 7.47 CASTELLANO,S. & LORENC,J. J.PHYS.CHEM. 69, 3552 (1965)
Hz ppm Int.2249.45 7.498 16 2246.68 7.489 29 2243.34 7.478 529 2240.94 7.470 367 2240.28 7.468 349 2239.09 7.464 255 2238.13 7.460 251 2237.51 7.458 237 2235.35 7.451 673 2233.64 7.445 644 2231.56 7.439 62 2230.74 7.436 77 2228.47 7.428 18 2226.96 7.423 23 2179.38 7.265 11 2176.36 7.255 90 2174.63 7.249 66 2172.28 7.241 185 2170.63 7.235 167 2167.76 7.226 518 2167.14 7.224 593 2165.49 7.218 373 2163.93 7.213 371 2161.41 7.205 1000 2159.90 7.200 945 2156.95 7.190 209 2154.87 7.183 118 2150.21 7.167 35 2148.47 7.162 35 2146.90 7.156 15
in CDCl3
CCl4 solution
KBr disc
nujol mull
4880 A,100M,powder
