319-85-7

BETA-六六六(319-85-7)紅外圖譜(IR1)

產(chǎn)品名稱:BETA-六六六

CAS:319-85-7

分子式:C6H6Cl6

分子量: 290.83

InChI:InChI=1/C6H6Cl6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-6H/t1-,2-,3+,4+,5-,6-

InChIKey: JLYXXMFPNIAWKQ-CDRYSYESNA-N

Smiles:[C@@H]1(Cl)[C@@H](Cl)[C@@H]([C@@H](Cl)[C@H](Cl)[C@H]1Cl)Cl |&1:0,2,4,5,7,9,r|

Mass

MS-NW-8496          
beta-1,2,3,4,5,6-hexachlorocyclohexane
C6H6Cl6             (Mass of molecular ion:    288)

   Source Temperature: 220 °C
   Sample Temperature: 120 °C
   Direct, 75 eV

      17.0       1.8
      18.0      10.2
      26.0       1.7
      27.0       2.2
      36.0       5.4
      37.0       2.2
      38.0       6.1
      39.0       5.2
      49.0       6.0
      50.0       8.7
      51.0      17.2
      52.0       1.6
      55.0       2.2
      56.0       2.5
      60.0       1.3
      61.0       6.5
      62.0       1.8
      63.0       3.1
      72.0       1.0
      73.0      11.2
      74.0       5.1
      75.0      12.4
      76.0       1.4
      77.0       9.6
      78.0       2.8
      83.0      22.6
      84.0       1.3
      85.0      22.0
      86.0       2.2
      87.0      13.2
      89.0       2.9
      95.0       1.5
      96.0       8.2
      97.0       2.2
      98.0       5.2
      99.0       5.3
     100.0       1.7
     101.0       1.6
     109.0      91.3
     110.0       3.7
     111.0      66.8
     112.0       6.3
     113.0      13.0
     114.0       1.8
     119.0       1.0
     121.0      11.1
     122.0       6.5
     123.0       7.6
     124.0       4.1
     125.0       1.5
     131.0       1.4
     133.0       5.3
     134.0       2.7
     135.0       6.9
     136.0       2.0
     137.0       3.0
     143.0       7.6
     145.0      20.2
     146.0      13.8
     147.0      15.7
     148.0       9.1
     149.0       4.9
     150.0       1.6
     156.0       6.3
     157.0       6.1
     158.0       6.3
     159.0       5.3
     160.0       2.2
     161.0       1.7
     169.0       4.5
     171.0       4.2
     173.0       1.3
     180.0       1.1
     181.0      94.1
     182.0       8.3
     183.0      91.2
     184.0       7.5
     185.0      30.0
     186.0       2.4
     187.0       3.5
     216.0       4.2
     217.0      78.7
     218.0      10.5
     219.0     100.0
     220.0       9.2
     221.0      48.0
     222.0       3.7
     223.0      10.3
     252.0      11.0
     253.0       1.6
     254.0      17.8
     255.0       2.3
     256.0      11.5
     257.0       1.4
     258.0       3.7
     288.0       2.8
     290.0       5.4
     292.0       4.3
     294.0       1.8

parameter in DMSO-d6

parameter in acetone-d6

¹H NMR	300 MHz
C₆ H₆ Cl₆	0.050 g : 0.5 ml DMSO-d₆
beta-1,2,3,4,5,6-hexachlorocyclohexane

    Parameter     ppm  Hz

      D(A)         4.507

     Hz     ppm     Int.

   1352.10   4.507   1000

¹H NMR	300 MHz
C₆ H₆ Cl₆	4 mol% in acetone-d₆
beta-1,2,3,4,5,6-hexachlorocyclohexane

    Parameter     ppm  Hz

      D(A)         4.476
     
     HAYAMIZU,K. ET AL. TETRAHEDRON 27, 779 (1972)

     Hz     ppm     Int.

   1342.80   4.476   1000

in DMSO-d6

KBr disc

nujol mull

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BETA-六六六(319-85-7)紅外圖譜(IR1)