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Molecule
P-Phenylene Diisocyanate
CAS: 104-49-4 · C8H4N2O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 104-49-4
- Molecular Formula
- C8H4N2O2
- Molecular Mass
- 160.13 g/mol
Identifiers
CAS Registry Number
104-49-4
SMILES
O=C=Nc1ccc(N=C=O)cc1
InChI Key
ALQLPWJFHRMHIU-UHFFFAOYSA-N
InChI
InChI=1S/C8H4N2O2/c11-5-9-7-1-2-8(4-3-7)10-6-12/h1-4H
Names and Synonyms
- P-Phenylene Diisocyanate Common Name
- Benzene, 1,4-diisocyanato- Synonym
- Isocyanic acid, p-phenylene ester Synonym
- Hydroquinone, diisocyanate Synonym
- 1,4-Diisocyanatobenzene Synonym
- p-Phenylene diisocyanate Synonym
- p-Phenylene isocyanate Synonym
- 1,4-Phenylene diisocyanate Synonym
- 1,4-Phenylenebis(isocyanate) Synonym
- NSC 94776 Synonym
- PPDI 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 | |
| Canonical SMILES | O=C=NC1=CC=C(N=C=O)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C8H4N2O2/c11-5-9-7-1-2-8(4-3-7)10-6-12/h1-4H | CAS Common Chemistry |
| InChI Key | InChIKey=ALQLPWJFHRMHIU-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 93-94 °C (sublm) | CAS Common Chemistry |
| Name | p-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 | 42.00500000000001 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 | 124-125 °C @ 10 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
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.
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.
