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M-Xylylene Diisocyanate
CAS: 3634-83-1 | C10H8N2O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
3634-83-1
Molecular Formula:
C10H8N2O2
Molecular Mass:
188.19 g/mol
Names and Synonyms:
M-Xylylene Diisocyanate
Benzene, 1,3-bis(isocyanatomethyl)-
Isocyanic acid, m-phenylenedimethylene ester
1,3-Bis(isocyanatomethyl)benzene
m-Xylylene diisocyanate
m-Phenylenedimethylene isocyanate
1,3-Di(isocyanatomethyl)benzene
1,3-Xylylene diisocyanate
1,3-Xylene diisocyanate
ω,ω′-Diisocyanato-1,3-dimethylbenzene
m-XDI
Identifiers:
SMILES:
O=C=NCc1cccc(CN=C=O)c1
InChI:
InChI=1S/C10H8N2O2/c13-7-11-5-9-2-1-3-10(4-9)6-12-8-14/h1-4H,5-6H2
Key Properties
Boiling Point
159-162 °C @ Press: 12 Torr
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 188.19 g/mol | CAS Common Chemistry |
| 188.18599999999995 g/mol | RDKit | |
| 188.058577496 g/mol | RDKit | |
| Boiling Point | 159-162 °C @ Press: 12 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C=NCC1=CC=CC(=C1)CN=C=O | CAS Common Chemistry |
| InChI | InChI=1S/C10H8N2O2/c13-7-11-5-9-2-1-3-10(4-9)6-12-8-14/h1-4H,5-6H2 | CAS Common Chemistry |
| InChI Key | InChIKey=RTTZISZSHSCFRH-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | m-Xylylene diisocyanate | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 58.86 Ų | RDKit |
| LogP | 1.3582 | RDKit |
| Molar Refractivity | 50.09300000000002 | RDKit |
