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95-46-5

2-溴甲苯(95-46-5)红外图谱(IR1)

产品名称: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

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    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

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

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

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liquid film

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4880 A,150M,liquid

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