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Molecule
M-Xylylene Diisocyanate
CAS: 3634-83-1 · C10H8N2O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 3634-83-1
- Molecular Formula
- C10H8N2O2
- Molecular Mass
- 188.19 g/mol
Identifiers
CAS Registry Number
3634-83-1
SMILES
O=C=NCc1cccc(CN=C=O)c1
InChI Key
RTTZISZSHSCFRH-UHFFFAOYSA-N
InChI
InChI=1S/C10H8N2O2/c13-7-11-5-9-2-1-3-10(4-9)6-12-8-14/h1-4H,5-6H2
Names and Synonyms
- M-Xylylene Diisocyanate Common Name
- Benzene, 1,3-bis(isocyanatomethyl)- Synonym
- Isocyanic acid, m-phenylenedimethylene ester Synonym
- 1,3-Bis(isocyanatomethyl)benzene Synonym
- m-Xylylene diisocyanate Synonym
- m-Phenylenedimethylene isocyanate Synonym
- 1,3-Di(isocyanatomethyl)benzene Synonym
- 1,3-Xylylene diisocyanate Synonym
- 1,3-Xylene diisocyanate Synonym
- ω,ω′-Diisocyanato-1,3-dimethylbenzene Synonym
- m-XDI Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 188.19 g/mol | CAS Common Chemistry |
| 188.18599999999995 g/mol | RDKit | |
| 188.186 g/mol | RDKit | |
| 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 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2 | RDKit |
| Exact Mass | 188.058577496 g/mol | RDKit |
| Boiling Point | 159-162 °C @ 12 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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8
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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.
External Resources
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MW = 188.19 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H8N2O2.
