2,6-Dichlorophenyl isocyanate(39920-37-1) MS
Product Name2,6-Dichlorophenyl isocyanate
CAS39920-37-1
Molecular FormulaC7H3Cl2NO
Molecular Weight188.01
InChIInChI=1S/C7H3Cl2NO/c8-5-2-1-3-6(9)7(5)10-4-11/h1-3H
InChIKey HMVKMAMIRAVXAN-UHFFFAOYSA-N
SmilesC1(Cl)=CC=CC(Cl)=C1N=C=O
-
MassMS-NW-7548 2,6-dichlorophenyl isocyanate C7H3Cl2NO (Mass of molecular ion: 187)
Source Temperature: 260 °C Sample Temperature: 170 °C Reservoir, 75 eV
28.0 1.7 36.0 1.7 37.0 7.6 38.0 5.9 39.0 3.8 44.0 1.1 44.5 1.6 47.0 3.3 48.0 2.1 49.0 5.7 50.0 3.8 51.0 2.8 60.0 1.9 61.0 5.9 61.5 1.8 62.0 6.8 63.0 6.0 64.0 4.6 72.0 3.1 73.0 10.0 74.0 3.8 75.0 4.1 76.0 1.2 79.5 2.8 80.5 1.8 84.0 1.7 86.0 1.6 87.0 3.0 88.0 8.1 89.0 1.3 93.5 3.8 94.5 2.5 97.0 5.7 98.0 4.5 99.0 2.3 100.0 1.7 109.0 1.1 124.0 58.4 125.0 4.4 126.0 19.0 127.0 1.4 159.0 21.6 160.0 1.9 161.0 13.9 162.0 1.2 163.0 2.4 187.0 100.0 188.0 8.2 189.0 65.5 190.0 5.4 191.0 10.5
parameter in DMSO-d6
-
1H NMR 300 MHz C7 H3 Cl2 N O saturated in DMSO-d6 at 50C 2,6-dichlorophenyl isocyanate 
Parameter ppm Hz
D(A) 7.478 D(B) 7.276 J(A,B) 8.14
Hz ppm Int.2247.53 7.492 650 2239.61 7.465 1000 2190.36 7.301 340 2182.77 7.276 308 2181.75 7.272 297 2174.16 7.247 201
in DMSO-d6
KBr disc
nujol mull
4880 A,200 M,powder
