6-Chloropurine(87-42-3) Raman

Product Name6-Chloropurine

CAS 87-42-3

Molecular FormulaC5H3ClN4

Molecular Weight154.56

InChIInChI=1S/C5H3ClN4/c6-4-3-5(9-1-7-3)10-2-8-4/h1-2H,(H,7,8,9,10)

InChIKey ZKBQDFAWXLTYKS-UHFFFAOYSA-N

SmilesN1C2C(=NC=NC=2Cl)NC=1

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Mass

MS-IW-5629          
6-chloropurine
C5H3ClN4            (Mass of molecular ion:    154)

   Source Temperature: 170 °C
   Sample Temperature: 150 °C
   Direct, 75 eV

      28.0       5.8
      38.0       3.7
      39.0       2.1
      53.0       1.8
      64.0       1.6
      65.0       5.4
      66.0       1.5
      67.0       1.6
      73.0       2.1
      74.0       1.5
      77.0       1.0
      86.0       2.1
      91.0       1.1
      92.0      11.1
      99.0       1.2
     100.0       4.0
     102.0       1.3
     118.0       1.0
     119.0      48.6
     120.0       3.4
     126.0       1.0
     154.0     100.0
     155.0       7.3
     156.0      32.6
     157.0       2.4

400 MHz in DMSO-d6

¹H NMR	399.65 MHz
C₅ H₃ Cl N₄	0.031 g : 0.5 ml DMSO-d₆
6-chloropurine

    Assign.     Shift(ppm)

      A             8.786
      B             8.741

     Hz     ppm     Int.

   3522.03   8.813     29
   3511.35   8.787   1000
   3505.10   8.771     66
   3501.74   8.763     59
   3493.35   8.742    752
   3483.89   8.718     32

in CDCl3