872-31-1

3-Bromothiophene(872-31-1) IR2

Product Name3-Bromothiophene

CAS 872-31-1

Molecular FormulaC4H3BrS

Molecular Weight163.04

InChIInChI=1S/C4H3BrS/c5-4-1-2-6-3-4/h1-3H

InChIKey XCMISAPCWHTVNG-UHFFFAOYSA-N

SmilesC1SC=CC=1Br

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3-Bromothiophene(872-31-1) IR2
Mass

MS-NW-1568          
3-bromothiophene
C4H3BrS             (Mass of molecular ion:    162)

   Source Temperature: 240 °C
   Sample Temperature: 170 °C
   Reservoir, 75 eV

      25.0       1.1
      26.0       1.3
      36.0       1.2
      37.0       7.0
      38.0      11.2
      39.0      52.2
      40.0       1.8
      44.0       1.9
      45.0      32.9
      47.0       1.5
      49.0       3.9
      50.0       6.6
      51.0       1.8
      56.0       1.2
      57.0       9.9
      58.0       5.2
      69.0       1.8
      79.0       1.0
      80.0       1.1
      81.0       8.6
      82.0      10.3
      83.0      57.1
      84.0       3.4
      85.0       2.6
     117.0       3.1
     119.0       3.0
     136.0       1.3
     138.0       1.2
     162.0      99.2
     163.0       6.1
     164.0     100.0
     165.0       5.5
     166.0       4.6
     242.0       1.5

parameter in neat

3-Bromothiophene(872-31-1) IR2

¹H NMR	300 MHz
C₄ H₃ Br S	neat
3-bromothiophene

    Parameter     ppm  Hz

      D(A)         7.023
      D(B)         6.846
      D(C)         6.980
       J(A,B)          1.68
       J(A,C)          3.18
       J(B,C)          4.86
     
     JAKOBSEN,H.J. & NIELSEN,J.A.J.MAGN.RESON. 1, 393 (1969)

     Hz     ppm     Int.

   2109.55   7.032    553
   2107.84   7.026    657
   2106.37   7.021    949
   2104.67   7.016    952
   2097.96   6.993    817
   2094.77   6.983    515
   2093.13   6.977   1000
   2089.95   6.966    644
   2056.91   6.856    861
   2055.20   6.851    817
   2052.08   6.840    687
   2050.38   6.835    641

CCl4 solution