95-46-5

2-溴甲苯(95-46-5)質(zhì)譜(MS)

產(chǎn)品名稱:2-溴甲苯

CAS:95-46-5

分子式:C7H7Br

分子量: 171.03

InChI:InChI=1S/C7H7Br/c1-6-4-2-3-5-7(6)8/h2-5H,1H3

InChIKey: QSSXJPIWXQTSIX-UHFFFAOYSA-N

Smiles:C1(Br)=CC=CC=C1C

Mass

MS-NW-0967          
o-bromotoluene
C7H7Br              (Mass of molecular ion:    170)

   Source Temperature: 280 °C
   Sample Temperature: 150 °C
   Reservoir, 75 eV

      27.0       1.4
      37.0       1.9
      38.0       3.9
      39.0      13.2
      40.0       1.0
      41.0       1.8
      43.0       1.5
      44.0       1.5
      45.0       4.5
      49.0       1.0
      50.0       6.2
      51.0       6.3
      52.0       1.2
      61.0       2.7
      62.0       6.3
      63.0      14.3
      64.0       4.2
      65.0      19.4
      66.0       1.0
      74.0       1.6
      75.0       1.3
      85.0       1.6
      86.0       1.9
      89.0      18.0
      90.0      18.7
      91.0     100.0
      92.0       7.9
     169.0       3.1
     170.0      36.0
     171.0       5.7
     172.0      35.4
     173.0       2.7

90 MHz in CDCl3

parameter in CDCl3

¹H NMR	89.56 MHz
C₇ H₇ Br	10.6 mol% in CDCl₃
o-bromotoluene

    Assign.     Shift(ppm)

      A             7.49
      B          6.87 to 7.25
      C             2.37

     Hz     ppm     Int.

    675.94   7.548     52
    675.63   7.544     57
    674.88   7.536    108
    673.63   7.522     59
    673.19   7.517     53
    667.75   7.456    117
    667.13   7.449     84
    666.69   7.445     98
    666.25   7.440    101
    665.94   7.436     82
    644.94   7.202    186
    643.81   7.189    216
    641.13   7.159    159
    640.69   7.154    186
    640.38   7.151    198
    639.75   7.144    425
    638.44   7.129    254
    637.19   7.115     38
    636.56   7.108     45
    636.06   7.103     39
    633.50   7.074    111
    633.00   7.068    112
    632.50   7.063     85
    630.94   7.045     45
    630.44   7.040     30
    629.63   7.031     63
    628.81   7.022     63
    627.94   7.012     71
    626.56   6.996     31
    626.00   6.990     68
    625.44   6.984     68
    624.88   6.978     31
    624.06   6.969     30
    623.63   6.964     35
    622.56   6.952     45
    621.69   6.942     41
    620.25   6.926     42
    212.13   2.369   1000
    211.63   2.363    911

¹H NMR	300 MHz
C₇ H₇ Br	4.9 mol% in CCl₄
o-bromotoluene

    Parameter     ppm  Hz

      D(A)         7.139
      D(B)         7.102
      D(C)         6.954
      D(D)         7.448
       J(A,B)          7.59
       J(A,C)          1.66
       J(A,D)          0.38
       J(B,C)          7.45
       J(B,D)          1.28
       J(C,D)          8.01
     
      D(E)         2.38
     
     YAMAMOTO,O. ET AL. ANAL.CHEM. 44, 1794 (1972)
     SMALL LONG RANGE COUPLINGS EXIST BETWEEN CH3(E) AND AROMATIC PROTONS

     Hz     ppm     Int.

   2238.88   7.463     65
   2238.13   7.460     66
   2231.02   7.437     73
   2230.08   7.434     74
   2147.64   7.159     22
   2145.57   7.152     33
   2140.44   7.135     97
   2140.11   7.134     98
   2137.80   7.126    133
   2136.39   7.121     75
   2130.60   7.102     83
   2129.38   7.098     80
   2123.03   7.077     29
   2121.80   7.073     29
   2094.32   6.981     55
   2092.16   6.974     50
   2087.36   6.958     46
   2086.41   6.955     57
   2085.19   6.951     46
   2084.25   6.947     50
   2079.36   6.931     36
   2077.28   6.924     34
    714.01   2.380   1000

in CDCl3