Phthalazine(253-52-1) Raman

Product NamePhthalazine

CAS 253-52-1

Molecular FormulaC8H6N2

Molecular Weight130.15

InChIInChI=1S/C8H6N2/c1-2-4-8-6-10-9-5-7(8)3-1/h1-6H

InChIKey LFSXCDWNBUNEEM-UHFFFAOYSA-N

SmilesC1C2=C(C=CC=C2)C=NN=1

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Mass

MS-NW-2514          
phthalazine
C8H6N2              (Mass of molecular ion:    130)

   Source Temperature: 150 °C
   Sample Temperature: 100 °C
   Direct, 75 eV

      28.0       1.6
      37.0       1.8
      38.0       1.9
      39.0       3.6
      49.0       1.4
      50.0      17.9
      51.0       9.2
      52.0       5.8
      61.0       1.0
      62.0       1.7
      63.0       5.0
      74.0       6.0
      75.0       8.9
      76.0      38.4
      77.0       3.1
     101.0       1.3
     102.0      14.0
     103.0      26.1
     104.0       2.0
     129.0       7.4
     130.0     100.0
     131.0       9.9

parameter in acetone

¹H NMR	300 MHz
C₈ H₆ N₂	in acetone
phthalazine

    Parameter     ppm  Hz

      D(A)         9.595
      D(B)         8.129
      D(C)         8.004
       J(A,A')         0.0
       J(A,B)          0.0
       J(A,B')         0.4
       J(A,C)          0.0
       J(A,C')         0.0
       J(A',B)         0.4
       J(A',B')        0.0
       J(A',C)         0.0
       J(A',C')        0.0
       J(B,B')         0.57
       J(B,C)          8.17
       J(B,C')         1.24
       J(B',C)         1.24
       J(B',C')        8.17
       J(C,C')         6.76
     
     BLACK,P.J. & HEFFERNAN,M.L. AUST.J.CHEM. 18, 707 (1965)

     Hz     ppm     Int.

   2878.50   9.595   1000
   2447.86   8.160     16
   2446.64   8.155     21
   2443.88   8.146    197
   2440.62   8.135    198
   2437.71   8.126    191
   2434.44   8.115    300
   2431.16   8.104     49
   2408.81   8.029     54
   2405.47   8.018    342
   2402.36   8.008    192
   2402.04   8.007    191
   2399.30   7.998    238
   2396.04   7.987    216
   2393.22   7.977     22
   2392.08   7.974     17

in CDCl3