4-Chlorophenyl isocyanate(104-12-1) ¹³C NMR

Product Name4-Chlorophenyl isocyanate

CAS 104-12-1

Molecular FormulaC7H4ClNO

Molecular Weight153.57

InChIInChI=1S/C7H4ClNO/c8-6-1-3-7(4-2-6)9-5-10/h1-4H

InChIKey ADAKRBAJFHTIEW-UHFFFAOYSA-N

SmilesC1(Cl)=CC=C(N=C=O)C=C1

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Mass

MS-IW-3687          
p-chlorophenyl isocyanate
C7H4ClNO            (Mass of molecular ion:    153)

   Source Temperature: 220 °C
   Sample Temperature: 160 °C
   Reservoir, 75 eV

      28.0       1.0
      37.0       4.0
      38.0       4.1
      39.0       4.4
      44.5       3.9
      49.0       1.7
      50.0       4.4
      51.0       2.1
      52.0       1.2
      61.0       3.6
      62.0       6.5
      62.5       2.2
      63.0      13.9
      64.0       6.2
      72.0       1.1
      73.0       2.6
      74.0       2.7
      75.0       2.9
      76.5       5.0
      77.5       1.6
      87.0       1.0
      88.0       1.7
      89.0       6.8
      90.0      29.5
      91.0       2.1
      98.0       3.6
     100.0       1.2
     124.0       1.1
     125.0      39.8
     126.0       3.2
     127.0      13.0
     153.0     100.0
     154.0       8.1
     155.0      32.5
     156.0       2.6

90 MHz in CDCl3

¹H NMR	89.56 MHz
C₇ H₄ Cl N O	0.038 g : 0.5 ml CDCl₃
p-chlorophenyl isocyanate

    Assign.     Shift(ppm)

      A             7.265
      B             7.018

     Hz     ppm     Int.

    665.88   7.436     30
    663.50   7.409     40
    661.69   7.389     34
    661.50   7.387     34
    659.06   7.359     75
    656.44   7.330    489
    654.19   7.305    206
    652.44   7.285     63
    649.88   7.257    310
    649.06   7.248    253
    647.56   7.231   1000
    644.94   7.202    177
    640.63   7.154     40
    638.44   7.129     38
    636.44   7.107     39
    634.00   7.080    181
    631.44   7.051    997
    629.06   7.024    271
    624.81   6.977    210
    622.50   6.951    448
    619.88   6.922     61
    615.63   6.874     30

in CDCl3