1133-80-8

2-溴芴(1133-80-8)质谱(MS)

产品名称:2-溴芴

CAS:1133-80-8

分子式:C13H9Br

分子量: 245.11

InChI:InChI=1S/C13H9Br/c14-11-5-6-13-10(8-11)7-9-3-1-2-4-12(9)13/h1-6,8H,7H2

InChIKey: FXSCJZNMWILAJO-UHFFFAOYSA-N

Smiles:C1C2=C(C=CC=C2)C2=C1C=C(Br)C=C2

Mass

MS-NW-6232          
2-bromofluorene
C13H9Br             (Mass of molecular ion:    244)

   Source Temperature: 240 °C
   Sample Temperature: 190 °C
   Reservoir, 75 eV

      18.0       1.1
      39.0       1.2
      50.0       1.2
      62.0       1.7
      63.0       2.9
      69.0       1.2
      69.5       4.4
      74.0       1.8
      75.0       1.3
      81.0       3.2
      81.5       8.1
      82.0       7.2
      82.5      18.6
      83.0       2.9
      86.0       1.5
      87.0       2.0
      89.0       1.2
     115.0       2.0
     122.0       1.5
     123.0       1.6
     137.0       1.1
     138.0       1.2
     139.0       2.8
     162.0       1.9
     163.0      14.0
     164.0      11.1
     165.0     100.0
     166.0      17.2
     167.0       1.5
     243.0       1.4
     244.0      32.7
     245.0       6.1
     246.0      31.3
     247.0       5.0

parameter in DMSO-d6

parameter in CDCl3

400 MHz in CDCl3

¹H NMR	300 MHz
C₁₃ H₉ Br	in DMSO-d₆
2-bromofluorene

    Parameter     ppm  Hz

      D(A)         7.730
      D(B)         7.540
      D(C)         7.800
       J(A,B)          1.70
       J(A,C)          0.50
       J(B,C)          8.00
     
      D(D)         7.865
      D(E)         7.385
      D(F)         7.345
      D(G)         7.560
       J(D,E)          7.50
       J(D,F)          1.10
       J(D,G)          0.70
       J(E,F)          7.65
       J(E,G)          1.15
       J(F,G)          7.50
     
      D(H)         3.890
     
     MATHIEU,A. ET AL. BULL.SOC.CHIM.FR. 1974, 299

     Hz     ppm     Int.

   2363.63   7.879     96
   2362.28   7.874    125
   2357.50   7.858     82
   2356.30   7.854    107
   2355.70   7.852    115
   2344.19   7.814    183
   2336.18   7.787    224
   2319.79   7.733    213
   2318.29   7.728    231
   2272.23   7.574     94
   2271.44   7.571     90
   2270.24   7.567     76
   2266.59   7.555    192
   2265.01   7.550    225
   2258.62   7.529    128
   2256.97   7.523    122
   2224.67   7.416     36
   2223.17   7.411     47
   2217.04   7.390    123
   2215.57   7.385    117
   2210.31   7.368    236
   2208.39   7.361    222
   2203.09   7.344    109
   2201.77   7.339    107
   2195.53   7.318     38
   2194.14   7.314     31
   1167.01   3.890   1000

¹H NMR	300 MHz
C₁₃ H₉ Br	in CDCl₃
2-bromofluorene

    Parameter     ppm  Hz

      D(A)         7.520
      D(B)         7.380
      D(C)         7.460
       J(A,B)          1.75
       J(A,C)          0.50
       J(B,C)          8.35
     
      D(D)         7.600
      D(E)         7.260
      D(F)         7.235
      D(G)         7.405
       J(D,E)          7.35
       J(D,F)          1.26
       J(D,G)          0.70
       J(E,F)          7.45
       J(E,G)          1.20
       J(F,G)          7.60
     
      D(H)         3.755
     
     MATHIEU,A. ET AL. BULL.SOC.CHIM.FR. 1974, 299

     Hz     ppm     Int.

   2284.78   7.616     73
   2284.12   7.614     75
   2282.19   7.607    104
   2278.96   7.597     65
   2277.28   7.591     79
   2276.19   7.587     91
   2275.54   7.585     88
   2256.69   7.522    185
   2255.42   7.518    190
   2255.02   7.517    188
   2243.09   7.477    115
   2242.72   7.476    115
   2234.76   7.449    230
   2226.50   7.422     70
   2225.88   7.420     72
   2224.72   7.416     68
   2223.01   7.410     61
   2219.73   7.399    128
   2218.32   7.394    220
   2216.68   7.389    211
   2212.31   7.374     15
   2209.95   7.366     93
   2208.28   7.361     87
   2187.43   7.291     21
   2185.58   7.285     40
   2180.01   7.267    129
   2178.16   7.261    113
   2176.81   7.256    137
   2174.12   7.247    251
   2171.32   7.238    106
   2169.86   7.233    102
   2168.08   7.227     99
   2162.40   7.208     29
   2160.66   7.202     18
   1126.50   3.755   1000

¹H NMR	399.65 MHz
C₁₃ H₉ Br	0.039 g : 0.5 ml CDCl₃
2-bromofluorene

    Assign.     Shift(ppm)

      A             7.710
      B             7.630
      C             7.582
      D             7.496
      E             7.463
      F             7.351
      G             7.303
      J             3.823
     
     ASSIGNED BY C-H COSY

     Hz     ppm     Int.

   3084.96   7.720    263
   3078.00   7.702    302
   3050.17   7.633    426
   3049.07   7.630    420
   3048.46   7.628    373
   3035.16   7.595    403
   3026.98   7.575    557
   3001.10   7.510    194
   3000.00   7.507    244
   2999.02   7.505    195
   2992.55   7.488    288
   2991.70   7.486    228
   2987.06   7.475    321
   2986.21   7.473    253
   2985.23   7.470    307
   2978.88   7.454    230
   2978.15   7.452    182
   2977.05   7.450    223
   2947.14   7.375    105
   2946.53   7.373    107
   2945.92   7.372    113
   2939.70   7.356    275
   2939.21   7.355    270
   2938.48   7.353    267
   2932.37   7.338    207
   2931.76   7.336    193
   2931.03   7.334    179
   2925.42   7.320    297
   2924.07   7.317    329
   2918.09   7.302    391
   2916.75   7.299    365
   2910.64   7.283    147
   2909.42   7.280    133
   1528.08   3.824   1000

in CDCl3