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1,5-Naphthalene Diisocyanate
CAS: 3173-72-6 | C12H6N2O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 3173-72-6
- Molecular Formula
- C12H6N2O2
- Molecular Mass
- 210.19 g/mol
Identifiers
CAS Registry Number
3173-72-6
SMILES
O=C=Nc1cccc2c(N=C=O)cccc12
InChI Key
SBJCUZQNHOLYMD-UHFFFAOYSA-N
InChI
InChI=1S/C12H6N2O2/c15-7-13-11-5-1-3-9-10(11)4-2-6-12(9)14-8-16/h1-6H
Names and Synonyms
- 1,5-Naphthalene Diisocyanate Systematic Name
- Naphthalene, 1,5-diisocyanato- Synonym
- Isocyanic acid, 1,5-naphthylene ester Synonym
- 1,5-Naphthalenediol, diisocyanate Synonym
- 1,5-Diisocyanatonaphthalene Synonym
- 1,5-Naphthalene diisocyanate Synonym
- 1,5-Naphthylene diisocyanate Synonym
- 1,5-Naphthyl diisocyanate Synonym
- NSC 240728 Synonym
- NDI Synonym
- 1,5-NDI Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 210.19 g/mol | CAS Common Chemistry |
| 210.19199999999995 g/mol | RDKit | |
| 210.192 g/mol | RDKit | |
| Density | 1.42 g/cm³ | CAS Common Chemistry |
| 1.42 g/cm3 | CAS Common Chemistry | |
| Canonical SMILES | O=C=NC1=CC=CC=2C(N=C=O)=CC=CC12 | CAS Common Chemistry |
| InChI | InChI=1S/C12H6N2O2/c15-7-13-11-5-1-3-9-10(11)4-2-6-12(9)14-8-16/h1-6H | CAS Common Chemistry |
| InChI Key | InChIKey=SBJCUZQNHOLYMD-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 130 °C | CAS Common Chemistry |
| Name | 1,5-Naphthalene diisocyanate | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 58.86 Ų | RDKit |
| LogP | 2.774400000000001 | RDKit |
| 2.7744 | RDKit | |
| Molar Refractivity | 59.511000000000024 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 210.042927432 g/mol | RDKit |
| Boiling Point | 167 °C @ 5 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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5
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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.
