2-Bromothiophene(1003-09-4) IR1
Product Name2-Bromothiophene
CAS1003-09-4
Molecular FormulaC4H3BrS
Molecular Weight163.04
InChIInChI=1S/C4H3BrS/c5-4-2-1-3-6-4/h1-3H
InChIKey TUCRZHGAIRVWTI-UHFFFAOYSA-N
SmilesC1(Br)SC=CC=1
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MassMS-NW-1138 2-bromothiophene C4H3BrS (Mass of molecular ion: 162)
Source Temperature: 240 °C Sample Temperature: 170 °C Reservoir, 75 eV
18.0 1.0 26.0 1.6 36.0 1.0 37.0 6.6 38.0 10.6 39.0 52.5 40.0 1.7 41.0 1.0 44.0 3.0 45.0 23.8 47.0 1.0 49.0 2.7 50.0 4.3 56.0 1.8 57.0 18.8 58.0 9.4 59.0 1.0 69.0 2.6 79.0 1.5 80.0 1.1 81.0 8.3 82.0 8.8 83.0 64.0 84.0 3.8 85.0 2.8 117.0 4.0 119.0 3.7 123.0 1.4 125.0 1.5 136.0 2.1 138.0 2.0 162.0 96.7 163.0 5.0 164.0 100.0 165.0 5.3 166.0 4.2
parameter in TMS
90 MHz in CDCl3
parameter in CS2
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1H NMR 300 MHz C4 H3 Br S in TMS 2-bromothiophene 
Parameter ppm Hz
D(A) 6.927 D(B) 6.728 D(C) 7.052 J(A,B) 3.68 J(A,C) 1.39 J(B,C) 5.63 READ,J.M. ET AL. SPECTROCHIM.ACTA 21, 85 (1965) J(A,C-13):172.49HZ. J(B,C-13):169.91HZ. J(C,C-13):188.11HZ.
Hz ppm Int.2119.20 7.064 811 2117.81 7.059 866 2113.58 7.045 909 2112.19 7.041 970 2080.68 6.936 861 2079.29 6.931 839 2077.00 6.923 1000 2075.61 6.919 911 2022.91 6.743 942 2019.23 6.731 860 2017.30 6.724 865 2013.61 6.712 745
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1H NMR 89.56 MHz C4 H3 Br S 0.02 ml : 0.5 ml CDCl3 2-bromothiophene Assign. Shift(ppm)
A 7.209 B 7.037 C 6.859
Hz ppm Int.649.63 7.254 556 648.19 7.238 758 644.13 7.193 738 642.69 7.177 921 640.69 7.154 36 633.13 7.070 569 631.69 7.054 596 629.44 7.029 981 628.00 7.013 755 618.00 6.901 1000 616.38 6.883 39 614.31 6.860 624 612.50 6.839 718 608.81 6.798 487
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1H NMR 300 MHz C4 H3 Br S 50 vol% in CS2 2-bromothiophene Parameter ppm Hz
D(A) 6.888 D(B) 6.700 D(C) 7.031 J(A,B) 3.72 J(A,C) 1.37 J(B,C) 5.63 JAKOBSEN,H.J. & NIELSEN,J.A. J.MAGN.RESON. 1, 393 (1969)
Hz ppm Int.2112.89 7.043 817 2111.52 7.038 865 2107.27 7.024 914 2105.90 7.020 966 2069.00 6.897 855 2067.63 6.892 839 2065.28 6.884 1000 2063.91 6.880 920 2014.53 6.715 945 2010.81 6.703 857 2008.92 6.696 871 2005.19 6.684 743
in CDCl3
liquid film
