4-Bromotoluene(106-38-7) IR3

Product Name4-Bromotoluene

CAS 106-38-7

Molecular FormulaC7H7Br

Molecular Weight171.03

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

InChIKey ZBTMRBYMKUEVEU-UHFFFAOYSA-N

SmilesC1(Br)=CC=C(C)C=C1

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Mass

MS-NW-8353          
p-bromotoluene
C7H7Br              (Mass of molecular ion:    170)

   Source Temperature: 250 °C
   Sample Temperature: 140 °C
   Reservoir, 75 eV

      27.0       1.0
      37.0       1.1
      38.0       2.3
      39.0       8.6
      41.0       1.4
      43.0       1.2
      44.0       1.3
      45.0       2.7
      50.0       4.8
      51.0       3.9
      61.0       1.6
      62.0       3.8
      63.0       9.4
      64.0       2.4
      65.0      17.7
      66.0       1.0
      74.0       1.4
      75.0       1.3
      85.0       1.2
      86.0       1.5
      89.0       9.1
      90.0       7.2
      91.0     100.0
      92.0       7.8
     169.0       4.4
     170.0      39.2
     171.0       7.2
     172.0      38.1
     173.0       2.9

parameter in CDCl3

¹H NMR	300 MHz
C₇ H₇ Br	5.0 mol% in CCl₄
p-bromotoluene

    Parameter     ppm  Hz

      D(A)         6.957
      D(B)         7.288
       J(A,A')         2.26
       J(A,B)          8.12
       J(A,B')         0.37
       J(A',B)         0.37
       J(A',B')        8.12
       J(B,B')         2.24
     
      D(C)         2.28
     
     YAMAMOTO,O. ET AL. ANAL.CHEM. 44, 1794 (1972)
     SMALL LONG RANGE COUPLINGS EXIST BETWEEN CH3(E) AND AROMATIC PROTONS

     Hz     ppm     Int.

   2193.29   7.311     24
   2190.76   7.303    198
   2188.84   7.296     70
   2184.36   7.281     77
   2182.39   7.275    236
   2179.91   7.266     30
   2093.66   6.979     30
   2091.13   6.970    237
   2089.21   6.964     77
   2084.68   6.949     71
   2082.76   6.943    197
   2080.24   6.934     24
    684.01   2.280   1000

in CDCl3