(R)-(+)-1-Phenylethyl isocyanate(33375-06-3) 13C NMR
Product Name(R)-(+)-1-Phenylethyl isocyanate
CAS33375-06-3
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
-
MassMS-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
liquid film
