Phenylacetylene(536-74-3) ESR
Product NamePhenylacetylene
CAS536-74-3
Molecular FormulaC8H6
Molecular Weight102.13
InChIInChI=1S/C8H6/c1-2-8-6-4-3-5-7-8/h1,3-7H
InChIKey UEXCJVNBTNXOEH-UHFFFAOYSA-N
SmilesC1(C#C)=CC=CC=C1
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MassMS-NW-3381 phenylacetylene C8H6 (Mass of molecular ion: 102)
Source Temperature: 280 °C Sample Temperature: 180 °C Reservoir, 75 eV
37.0 1.1 38.0 1.1 39.0 2.5 49.0 1.2 50.0 8.6 51.0 7.8 52.0 5.1 61.0 1.4 62.0 2.5 63.0 5.5 73.0 1.5 74.0 7.8 75.0 6.4 76.0 19.0 77.0 1.5 87.0 1.3 98.0 1.6 101.0 2.3 102.0 100.0 103.0 9.3
90 MHz in CDCl3
parameter in CDCl3
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1H NMR 89.56 MHz C8 H6 0.04 ml : 0.5 ml CDCl3 phenylacetylene 
Assign. Shift(ppm)
A 7.48 B 7.40 to 7.21 C 3.057
Hz ppm Int.676.25 7.551 154 673.69 7.523 185 671.88 7.503 115 670.06 7.482 318 669.06 7.471 176 667.50 7.454 235 666.31 7.440 410 664.56 7.421 130 663.88 7.413 112 662.19 7.394 101 661.69 7.389 85 660.94 7.380 140 660.13 7.371 168 659.44 7.364 164 657.19 7.338 902 655.69 7.322 316 654.63 7.310 625 652.38 7.285 268 651.13 7.271 204 650.38 7.262 339 648.50 7.241 53 648.06 7.237 53 646.81 7.223 134 273.81 3.058 1000
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1H NMR 300 MHz C8 H6 0.13 M in CCl4 phenylacetylene Parameter ppm Hz
D(A) 7.419 D(B) 7.226 D(C) 7.240 D(D) 2.929 J(A,A') 1.73 J(A,B) 7.77 J(A,B') 0.64 J(A,C) 1.32 J(A,D) 0.28 J(A',B) 0.64 J(A',B') 7.77 J(A',C) 1.32 J(A',D) 0.28 J(B,B') 1.32 J(B,C) 7.60 J(B,D) -0.11 J(B',C) 7.60 J(B',D) -0.11 J(C,D) 0.22 CASTELLANO,S. & LORENC,J. J.PHYS.CHEM. 69, 3552 (1965)
Hz ppm Int.2235.52 7.452 15 2234.17 7.447 30 2230.92 7.436 282 2228.73 7.429 355 2225.31 7.418 338 2224.51 7.415 306 2223.41 7.411 211 2222.15 7.407 232 2221.09 7.404 376 2218.94 7.396 76 2216.20 7.387 30 2180.35 7.268 19 2176.47 7.255 77 2174.83 7.249 122 2172.30 7.241 865 2170.15 7.234 768 2166.98 7.223 442 2165.34 7.218 411 2163.69 7.212 89 2162.55 7.208 67 2161.33 7.204 104 2157.66 7.192 22 2156.78 7.189 22 2155.72 7.186 25 878.74 2.929 1000
in CDCl3
liquid film
GAMMA-RAY IRRAD. AT 77K
