Benzofuran(271-89-6) Raman
Product NameBenzofuran
CAS271-89-6
Molecular FormulaC8H6O
Molecular Weight118.14
InChIInChI=1S/C8H6O/c1-2-4-8-7(3-1)5-6-9-8/h1-6H
InChIKey IANQTJSKSUMEQM-UHFFFAOYSA-N
SmilesC12C=CC=CC=1OC=C2
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MassMS-NW-3084 benzofuran C8H6O (Mass of molecular ion: 118)
Source Temperature: 280 °C Sample Temperature: 180 °C Reservoir, 75 eV
37.0 1.6 38.0 2.7 39.0 5.6 40.0 1.0 43.0 1.7 45.0 2.7 50.0 2.4 51.0 3.0 59.0 2.8 61.0 2.1 62.0 5.3 63.0 13.4 64.0 4.8 86.0 1.2 87.0 1.2 89.0 29.4 90.0 34.0 91.0 2.6 118.0 100.0 119.0 9.0
parameter neat
parameter in CCl4
parameter in acetone
90 MHz in CDCl3
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1H NMR 300 MHz C8 H6 O neat benzofuran 
Parameter ppm Hz
D(A) 7.270 D(B) 6.403 D(C) 7.409 D(D) 7.096 D(E) 7.103 D(F) 7.441 J(A,B) 2.30 J(A,C) 0.0 J(A,D) 0.0 J(A,E) 0.0 J(A,F) 0.0 J(B,C) 0.0 J(B,D) 0.0 J(B,E) 0.0 J(B,F) 0.98 J(C,D) 8.02 J(C,E) 1.09 J(C,F) 0.73 J(D,E) 7.30 J(D,F) 1.20 J(E,F) 8.03 BLACK,P.J. & HEFFERNAN,M.L. AUST.J.CHEM. 18, 353 (1965)
Hz ppm Int.2241.44 7.471 33 2240.57 7.469 31 2237.87 7.460 157 2237.11 7.457 244 2236.29 7.454 178 2234.58 7.449 173 2233.72 7.446 253 2232.80 7.443 229 2231.78 7.439 176 2230.79 7.436 214 2229.50 7.432 180 2227.81 7.426 568 2227.09 7.424 471 2225.05 7.417 229 2224.11 7.414 139 2223.22 7.411 241 2221.83 7.406 288 2221.34 7.404 318 2218.64 7.395 354 2217.99 7.393 315 2214.38 7.381 64 2213.70 7.379 44 2182.15 7.274 983 2179.87 7.266 1000 2141.72 7.139 17 2139.21 7.131 98 2137.65 7.125 74 2134.28 7.114 851 2131.85 7.106 473 2130.44 7.101 455 2128.88 7.096 442 2127.58 7.092 446 2125.10 7.084 804 2121.66 7.072 52 2120.24 7.067 74 2117.71 7.059 15 1922.50 6.408 560 1921.58 6.405 586 1920.23 6.401 579 1919.29 6.398 549
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1H NMR 300 MHz C8 H6 O 0.048 g : 1 ml CCl4 benzofuran Parameter ppm Hz
D(A) 7.520 D(B) 6.659 D(C) 7.488 D(D) 7.131 D(E) 7.193 D(F) 7.416 J(A,B) 2.19 J(A,C) 0. J(A,D) 0. J(A,E) 0. J(A,F) 0. J(B,C) 0. J(B,D) 0. J(B,E) 0. J(B,F) 0.87 J(C,D) 7.87 J(C,E) 1.28 J(C,F) 0.80 J(D,E) 7.27 J(D,F) 0.92 J(E,F) 8.43 BLACK,P.J. & HEFFERNAN,M.L. AUST.J.CHEM. 18, 353 (1965)
Hz ppm Int.2257.10 7.524 980 2254.92 7.516 1000 2251.50 7.505 291 2250.72 7.502 342 2250.10 7.500 328 2249.11 7.497 286 2243.79 7.479 341 2243.25 7.477 383 2242.39 7.475 361 2241.62 7.472 342 2229.68 7.432 314 2228.75 7.429 322 2222.45 7.408 204 2221.50 7.405 402 2220.47 7.402 437 2166.80 7.223 192 2165.34 7.218 214 2159.54 7.198 411 2158.10 7.194 393 2157.14 7.190 188 2151.49 7.172 362 2149.85 7.166 312 2146.49 7.155 393 2145.19 7.151 410 2138.85 7.129 415 2137.76 7.126 435 2131.56 7.105 177 2130.46 7.102 159 1999.21 6.664 582 1998.37 6.661 606 1997.02 6.657 601 1996.19 6.654 571
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1H NMR 300 MHz C8 H6 O 0.050 g : 1 ml acetone benzofuran Parameter ppm Hz
D(A) 7.784 D(B) 6.761 D(C) 7.632 D(D) 7.230 D(E) 7.296 D(F) 7.512 J(A,B) 2.15 J(A,C) 0. J(A,D) 0. J(A,E) 0. J(A,F) 0. J(B,C) 0. J(B,D) 0. J(B,E) 0. J(B,F) 0.91 J(C,D) 7.81 J(C,E) 1.31 J(C,F) 0.71 J(D,E) 7.30 J(D,F) 0.93 J(E,F) 8.36 BLACK,P.J. & HEFFERNAN,M.L. AUST.J.CHEM. 18, 353 (1965)
Hz ppm Int.2336.28 7.788 987 2334.14 7.780 1000 2294.61 7.649 293 2293.95 7.646 332 2293.19 7.644 321 2292.34 7.641 290 2286.49 7.622 387 2285.52 7.618 367 2284.87 7.616 347 2257.66 7.526 331 2251.22 7.504 208 2250.32 7.501 417 2249.35 7.498 431 2197.65 7.325 199 2196.19 7.321 219 2190.37 7.301 413 2188.91 7.296 397 2188.05 7.293 200 2182.34 7.274 353 2180.71 7.269 308 2176.24 7.254 387 2174.98 7.250 402 2168.65 7.229 438 2167.55 7.225 451 2161.31 7.204 183 2160.22 7.201 166 2029.80 6.766 582 2028.94 6.763 610 2027.67 6.759 606 2026.79 6.756 571
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1H NMR 89.56 MHz C8 H6 O 0.05 ml : 0.5 ml CDCl3 benzofuran Assign. Shift(ppm)
A 7.55 B 7.54 C 7.47 D 7.25 E 7.20 F 6.688
Hz ppm Int.681.56 7.611 143 680.94 7.604 174 679.38 7.586 150 676.38 7.553 1000 674.19 7.528 741 673.25 7.518 207 672.44 7.509 333 671.94 7.503 408 671.06 7.493 195 669.94 7.481 128 668.13 7.461 157 667.06 7.449 217 666.69 7.445 256 665.81 7.435 320 665.00 7.426 178 663.31 7.407 63 662.38 7.396 66 658.38 7.352 55 656.00 7.325 141 652.94 7.291 71 651.25 7.272 430 649.50 7.253 572 649.00 7.247 355 645.81 7.211 469 642.81 7.178 340 641.31 7.161 240 640.69 7.154 314 635.75 7.099 87 635.31 7.094 44 600.63 6.707 556 599.69 6.696 535 598.38 6.682 532 597.44 6.671 515
in CDCl3
liquid film
