(R)-(+)-1-Phenylethyl isocyanate(33375-06-3) Raman

Product Name(R)-(+)-1-Phenylethyl isocyanate

CAS 33375-06-3

Molecular FormulaC9H9NO

Molecular Weight147.17

InChIInChI=1S/C9H9NO/c1-8(10-7-11)9-5-3-2-4-6-9/h2-6,8H,1H3/t8-/m1/s1

InChIKey JJSCUXAFAJEQGB-MRVPVSSYSA-N

SmilesC1([C@H](N=C=O)C)=CC=CC=C1

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Mass

MS-IW-2070          
(R)-(+)-alpha-methylbenzyl isocyanate
C9H9NO              (Mass of molecular ion:    147)

   Source Temperature: 200 °C
   Sample Temperature: 160 °C
   Reservoir, 75 eV

      15.0       1.0
      27.0       2.2
      38.0       1.1
      39.0       3.5
      42.0       2.4
      50.0       5.1
      51.0      13.8
      52.0       4.3
      63.0       2.1
      65.0       1.3
      66.0       4.2
      70.0       1.5
      72.5       1.0
      74.0       1.5
      75.0       1.5
      76.0       3.0
      77.0      33.2
      78.0      10.7
      79.0       4.1
      89.0       1.1
      91.0       1.5
     102.0       1.0
     103.0       6.2
     104.0      13.1
     105.0      18.5
     106.0       1.5
     118.0       1.7
     119.0       2.7
     132.0     100.0
     133.0       9.3
     146.0       4.7
     147.0      42.3
     148.0       4.3

90 MHz in CDCl3

¹H NMR	89.56 MHz
C₉ H₉ N O	0.05 ml : 0.5 ml CDCl₃
(R)-(+)-alpha-methylbenzyl isocyanate

    Assign.     Shift(ppm)

      A             7.31
      B             4.707
      C             1.556

     Hz     ppm     Int.

    661.69   7.389     24
    656.00   7.325    258
    654.38   7.307   1000
    647.06   7.225     45
    432.06   4.825     32
    425.31   4.749    100
    418.56   4.674    106
    411.81   4.599     39
    142.75   1.594    561
    136.00   1.519    535
    132.75   1.483     25

in CDCl3