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1,3-Diisocyanatobenzene
CAS: 123-61-5 | C8H4N2O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
123-61-5
Molecular Formula:
C8H4N2O2
Molecular Mass:
160.13 g/mol
Names and Synonyms:
1,3-Diisocyanatobenzene
Benzene, 1,3-diisocyanato-
Isocyanic acid, m-phenylene ester
1,3-Diisocyanatobenzene
Nacconate 400
m-Phenylene isocyanate
Benzene 1,3-diisocyanate
1,3-Phenylene diisocyanate
m-Phenylene diisocyanate
NSC 511721
Identifiers:
SMILES:
O=C=Nc1cccc(N=C=O)c1
InChI:
InChI=1S/C8H4N2O2/c11-5-9-7-2-1-3-8(4-7)10-6-12/h1-4H
Key Properties
Boiling Point
102-104 °C @ Press: 8 Torr
CAS Common Chemistry
Melting Point
51 °C @ Solvent: Benzene
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 | 160.13 g/mol | CAS Common Chemistry |
| 160.13199999999998 g/mol | RDKit | |
| 160.027277368 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/1,3-Diisocyanatobenzene | CAS Common Chemistry |
| Boiling Point | 102-104 °C @ Press: 8 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C=NC1=CC=CC(N=C=O)=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C8H4N2O2/c11-5-9-7-2-1-3-8(4-7)10-6-12/h1-4H | CAS Common Chemistry |
| InChI Key | InChIKey=VGHSXKTVMPXHNG-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 51 °C @ Solvent: Benzene | CAS Common Chemistry |
| Name | 1,3-Phenylene diisocyanate | CAS Common Chemistry |
| 1,3-Diisocyanatobenzene | CAS Common Chemistry | |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 58.86 Ų | RDKit |
| LogP | 1.6212 | RDKit |
| Molar Refractivity | 42.00500000000002 | RDKit |
