4-TERT-BUTYL-4'-IODOBIPHENYL(320339-03-5) IR2

Product Name4-TERT-BUTYL-4'-IODOBIPHENYL

CAS 320339-03-5

Molecular FormulaC16H17I

Molecular Weight336.21

InChIInChI=1S/C16H17I/c1-16(2,3)14-8-4-12(5-9-14)13-6-10-15(17)11-7-13/h4-11H,1-3H3

InChIKey HPIHETXXQCHXAU-UHFFFAOYSA-N

SmilesC1(C2=CC=C(I)C=C2)=CC=C(C(C)(C)C)C=C1

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¹HNMR

IR1

IR2

Mass

MS-KW-0272          
4-tert-butyl-4'-iodobiphenyl
C16H17I             (Mass of molecular ion:    336)

   Source Temperature: 150 °C
   Sample Temperature: 130 °C
   Direct, 75 eV

      29.0       1.5
      39.0       2.3
      41.0       8.0
      50.0       1.1
      51.0       1.8
      55.0       1.0
      57.0       5.5
      63.0       2.2
      69.5       1.3
      70.0       1.0
      74.0       1.0
      75.0       2.0
      76.0       7.4
      77.0       1.6
      81.5       1.4
      82.0      11.2
      82.5       7.3
      83.0      11.8
      83.5       1.7
      88.0       2.5
      89.0       3.4
      94.5       1.1
     102.0       1.0
     104.5       2.2
     115.0       2.3
     117.0       1.1
     126.0       1.2
     127.0       1.2
     139.0       1.4
     146.5      22.5
     147.0       3.3
     150.0       1.6
     151.0       3.6
     152.0       8.9
     153.0       4.9
     154.0       6.6
     160.5       5.9
     165.0      10.1
     166.0       4.5
     167.0       1.2
     176.0       2.1
     177.0       1.9
     178.0       9.0
     179.0       8.3
     180.0       1.4
     191.0       1.2
     193.0       2.6
     194.0      14.5
     195.0       2.6
     293.0      10.0
     294.0       1.5
     321.0     100.0
     322.0      16.5
     323.0       1.3
     336.0      61.0
     337.0      10.7

400 MHz in CDCl3

¹H NMR	399.65 MHz
C₁₆H₁₇I	0.041 g : 0.5 ml CDCl₃
4-tert-butyl-4'-iodobiphenyl

    Assign.     Shift(ppm)

     A           7.726
     B           7.475
     C           7.452
     D           7.306
     E           1.348

     Hz     ppm     Int.

   3095.34   7.743     18
   3092.90   7.737    125
   3090.95   7.732     39
   3086.31   7.720     42
   3084.36   7.716    134
   3082.04   7.710     17
   2996.22   7.495     11
   2994.88   7.492     43
   2994.02   7.490     31
   2992.31   7.485     23
   2988.53   7.476     35
   2986.21   7.470    171
   2984.62   7.466     55
   2982.55   7.461     53
   2981.21   7.458    162
   2978.64   7.451     28
   2974.98   7.442     19
   2973.27   7.438     28
   2972.42   7.436     39
   2927.13   7.322     21
   2924.81   7.316    137
   2922.86   7.312     41
   2918.22   7.300     40
   2916.26   7.295    120
   2913.82   7.289     14
    538.95   1.349   1000

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