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

Mass
MS-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 | |
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Parameter ppm Hz |
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

2,6-Dichlorophenyl isocyanate(39920-37-1) Raman Atlas of Related Products
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