Iodobenzene(591-50-4) 1H NMR
Product NameIodobenzene
CAS591-50-4
Molecular FormulaC6H5I
Molecular Weight204.01
InChIInChI=1S/C6H5I/c7-6-4-2-1-3-5-6/h1-5H
InChIKey SNHMUERNLJLMHN-UHFFFAOYSA-N
SmilesC1(I)=CC=CC=C1
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MassMS-NW-0996 iodobenzene C6H5I (Mass of molecular ion: 204)
Source Temperature: 250 °C Sample Temperature: 130 °C Reservoir, 75 eV
27.0 1.4 37.0 1.5 38.0 1.5 39.0 1.6 49.0 1.4 50.0 13.7 51.0 26.5 52.0 1.2 73.0 1.2 74.0 4.9 75.0 2.7 76.0 3.9 77.0 88.4 78.0 6.1 102.0 2.2 127.0 3.4 204.0 100.0 205.0 6.4
parameter in CDCl3
90 MHz in CDCl3
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1H NMR 300 MHz C6 H5 I 5.0 mol% in CCl4 iodobenzene 
Parameter ppm Hz
D(A) 7.638 D(B) 7.033 D(C) 7.247 J(A,A') 1.90 J(A,B) 7.92 J(A,B') 0.44 J(A,C) 1.16 J(A',B) 0.44 J(A',B') 7.92 J(A',C) 1.16 J(B,B') 1.74 J(B,C) 7.47 J(B',C) 7.47 HAYAMIZU,K. ET AL. J.MOL.SPECTROSC. 25, 422 (1968)
Hz ppm Int.2298.33 7.661 98 2296.21 7.654 701 2295.05 7.650 767 2293.41 7.645 269 2289.87 7.633 257 2287.97 7.627 848 2286.77 7.623 768 2183.14 7.277 123 2181.97 7.273 220 2180.81 7.269 124 2176.13 7.254 175 2174.53 7.248 509 2172.99 7.243 181 2168.25 7.227 201 2167.09 7.224 347 2165.92 7.220 187 2119.36 7.065 115 2117.25 7.057 672 2115.73 7.052 272 2109.59 7.032 1000 2103.65 7.012 192 2102.01 7.007 481 2100.01 7.000 96
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1H NMR 89.56 MHz C6 H5 I 10.7 mol% in CDCl3 iodobenzene Assign. Shift(ppm)
A 7.05 B 7.667 C 7.30
Hz ppm Int.694.44 7.754 71 693.56 7.745 31 691.75 7.724 669 690.44 7.710 670 689.69 7.701 273 689.13 7.695 282 685.81 7.658 222 684.31 7.641 331 683.63 7.634 1000 682.19 7.618 776 681.38 7.609 231 662.25 7.395 75 660.94 7.380 155 659.56 7.365 97 656.63 7.332 100 653.63 7.299 429 651.13 7.271 159 647.88 7.235 330 646.44 7.218 519 644.94 7.202 244 643.50 7.186 83 641.25 7.161 139 639.38 7.140 565 638.63 7.131 708 637.19 7.115 327 635.13 7.092 30 633.00 7.068 362 632.63 7.064 306 631.13 7.048 667 630.63 7.042 545 629.31 7.027 139 628.56 7.019 92 626.00 6.990 138 624.38 6.972 275 622.75 6.954 171 621.88 6.944 66
in CDCl3
liquid film
REACTION WITH NA AT 77K
GAMMA-IRRAD., ADSORBED ON SILICA-GEL, 77K
PHOTOLYSIS IN MTHF, 77K
