Chlorzoxazone(95-25-0) IR1

Product NameChlorzoxazone

CAS 95-25-0

Molecular FormulaC7H4ClNO2

Molecular Weight169.57

InChIInChI=1S/C7H4ClNO2/c8-4-1-2-6-5(3-4)9-7(10)11-6/h1-3H,(H,9,10)

InChIKey TZFWDZFKRBELIQ-UHFFFAOYSA-N

SmilesO1C2=CC=C(Cl)C=C2NC1=O

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Mass

MS-IW-0854          
5-chloro-2-benzoxazolone
C7H4ClNO2           (Mass of molecular ion:    169)

   Source Temperature: 150 °C
   Sample Temperature: 130 °C
   Direct, 75 eV

      28.0       1.2
      38.0       1.2
      38.5       2.8
      39.0       1.7
      50.0       2.7
      51.0       5.0
      52.0       2.4
      56.5       1.1
      62.0       2.0
      63.0       6.1
      70.5       1.1
      76.0       3.5
      77.0       1.2
      78.0      23.4
      79.0       2.3
      84.5       2.6
      86.0       1.3
      90.0       2.4
      98.0       2.2
     113.0      28.2
     114.0       2.4
     115.0       9.2
     125.0       2.2
     140.0       1.0
     169.0     100.0
     170.0       8.5
     171.0      32.6
     172.0       2.7

400 MHz in DMSO-d6

¹H NMR	399.65 MHz
C₇ H₄ Cl N O₂	0.033 g : 0.5 ml DMSO-d₆
5-chloro-2-benzoxazolone

    Assign.     Shift(ppm)

      A            12.
      B             7.309
      C             7.158
      D             7.125

     Hz     ppm     Int.

   2926.19   7.322    648
   2925.76   7.321    707
   2920.85   7.309     33
   2920.42   7.308     32
   2917.86   7.302    985
   2917.43   7.300    946
   2862.51   7.163    634
   2861.87   7.161    684
   2860.16   7.157   1000
   2859.73   7.156    966
   2856.31   7.148     39
   2855.89   7.146     43
   2852.68   7.138    944
   2850.33   7.133    551
   2847.55   7.126     36
   2847.13   7.125     36
   2844.14   7.117    773
   2842.00   7.112    625

in DMSO-d6