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105-09-9

1,4-苯二甲硫醇(105-09-9)核磁图(13CNMR)

产品名称:1,4-苯二甲硫醇

CAS:105-09-9

分子式:C8H10S2

分子量: 170.29

InChI:InChI=1S/C8H10S2/c9-5-7-1-2-8(6-10)4-3-7/h1-4,9-10H,5-6H2

InChIKey: IYPNRTQAOXLCQW-UHFFFAOYSA-N

Smiles:C1(CS)=CC=C(CS)C=C1

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    Mass

    MS-IW-4109          
    p-phenylenebis(methanethiol)
    C8H10S2             (Mass of molecular ion:    170)
    

       Source Temperature: 230 °C
       Sample Temperature: 150 °C
       Reservoir, 75 eV
    

          34.0       2.1
          39.0       3.2
          45.0      17.0
          47.0       2.0
          50.0       1.7
          51.0       5.1
          52.0       2.2
          59.0       2.3
          63.0       3.0
          65.0       3.5
          67.0       3.2
          68.0       6.1
          69.0       1.1
          76.0       1.3
          77.0       8.3
          78.0       8.2
          79.0       1.4
          89.0       3.3
          90.0       1.6
          91.0      25.7
          92.0       2.6
          93.0       3.9
          97.0       1.4
         102.0       2.2
         103.0      13.7
         104.0      62.4
         105.0       6.2
         121.0       2.3
         123.0       5.4
         134.0       2.2
         135.0       7.7
         136.0       2.9
         137.0     100.0
         138.0      10.0
         139.0       5.1
         170.0      39.4
         171.0       4.1
         172.0       3.8
    

parameter in CDCl3

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    1H NMR 300 MHz
    C8 H10 S2 0.032 g : 0.5 ml CDCl3
    p-phenylenebis(methanethiol)
    ChemicalStructure
        Parameter     ppm  Hz
    D(A) 7.263 D(B) 3.710 D(C) 1.745 J(B,C) 7.57

         Hz     ppm     Int.
    

       2178.90   7.263   1000
       1116.81   3.723    495
       1109.27   3.698    508
        531.03   1.770    129
        523.48   1.745    246
        515.94   1.720    123
    

in CDCl3

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KBr disc

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nujol mull

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