2,5-DINITROPHENOL(329-71-5) MS

Product Name2,5-DINITROPHENOL

CAS 329-71-5

Molecular FormulaC6H4N2O5

Molecular Weight184.11

InChIInChI=1S/C6H4N2O5/c9-6-3-4(7(10)11)1-2-5(6)8(12)13/h1-3,9H

InChIKey UWEZBKLLMKVIPI-UHFFFAOYSA-N

SmilesC1(O)=CC([N+]([O-])=O)=CC=C1[N+]([O-])=O

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Mass

MS-NW-8245          
2,5-dinitrophenol
C6H4N2O5            (Mass of molecular ion:    184)

   Source Temperature: 140 °C
   Sample Temperature: 120 °C
   Direct, 75 eV

      18.0       1.3
      26.0       1.6
      27.0       1.0
      28.0       4.5
      29.0       2.5
      30.0      50.0
      37.0       3.6
      38.0      10.2
      39.0      23.4
      40.0       2.2
      42.0       1.0
      44.0       1.8
      45.0       5.2
      46.0       1.4
      50.0       6.6
      51.0      17.4
      52.0       7.8
      53.0      27.0
      54.0       1.9
      55.0       1.8
      61.0       3.7
      62.0      12.9
      63.0      31.6
      64.0      12.8
      65.0       1.7
      66.0       2.4
      67.0       1.4
      68.0       2.1
      69.0       1.6
      74.0       1.3
      75.0       1.1
      76.0       1.8
      77.0       4.6
      79.0       4.2
      80.0       2.8
      91.0       6.1
      92.0       4.3
      93.0       4.5
      96.0       1.6
     108.0       1.6
     138.0       1.9
     154.0       1.5
     168.0       1.1
     184.0     100.0
     185.0       8.5
     186.0       1.3

90 MHz in CDCl3

¹H NMR	89.56 MHz
C₆ H₄ N₂ O₅	0.045 g : 0.5 ml CDCl₃
2,5-dinitrophenol

    Assign.     Shift(ppm)

      A            10.61
      B             8.331
      C             8.032
      D             7.833
     
     J(B,C)=0.4HZ
     J(B,D)=9.2HZ
     J(C,D)=2.4HZ

     Hz     ppm     Int.

    950.06  10.609   1000
    751.94   8.396    389
    751.56   8.392    395
    742.75   8.294    574
    742.38   8.290    590
    720.69   8.048    456
    718.63   8.025    604
    714.50   7.978     62
    706.44   7.888    519
    704.00   7.861    401
    697.25   7.786    351
    694.81   7.759    294

in CDCl3

KBr disc

nujol mull

4880 A,200 M,powder

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