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Molecule
1,3-Diisocyanatobenzene
CAS: 123-61-5 · C8H4N2O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 123-61-5
- Molecular Formula
- C8H4N2O2
- Molecular Mass
- 160.13 g/mol
Identifiers
CAS Registry Number
123-61-5
SMILES
O=C=Nc1cccc(N=C=O)c1
InChI Key
VGHSXKTVMPXHNG-UHFFFAOYSA-N
InChI
InChI=1S/C8H4N2O2/c11-5-9-7-2-1-3-8(4-7)10-6-12/h1-4H
Names and Synonyms
- 1,3-Diisocyanatobenzene Systematic Name
- Benzene, 1,3-diisocyanato- Synonym
- Isocyanic acid, m-phenylene ester Synonym
- 1,3-Diisocyanatobenzene Synonym
- Nacconate 400 Synonym
- m-Phenylene isocyanate Synonym
- Benzene 1,3-diisocyanate Synonym
- 1,3-Phenylene diisocyanate Synonym
- m-Phenylene diisocyanate Synonym
- NSC 511721 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 160.13 g/mol | CAS Common Chemistry |
| 160.13199999999998 g/mol | RDKit | |
| 160.132 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/1,3-Diisocyanatobenzene | 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 |
| 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 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 160.027277368 g/mol | RDKit |
| Boiling Point | 102-104 °C @ 8 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
160
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120
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20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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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 = 160.13 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H4N2O2.
