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Molecule
2-Naphthyl Isocyanate
CAS: 2243-54-1 · C11H7NO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 2243-54-1
- Molecular Formula
- C11H7NO
- Molecular Mass
- 169.18 g/mol
Identifiers
CAS Registry Number
2243-54-1
SMILES
O=C=Nc1ccc2ccccc2c1
InChI Key
XIXJQNFTNSQTBT-UHFFFAOYSA-N
InChI
InChI=1S/C11H7NO/c13-8-12-11-6-5-9-3-1-2-4-10(9)7-11/h1-7H
Names and Synonyms
- 2-Naphthyl Isocyanate Systematic Name
- Naphthalene, 2-isocyanato- Synonym
- 2-Isocyanatonaphthalene Synonym
- 2-Naphthyl isocyanate Synonym
- β-Naphthyl isocyanate Synonym
- (Naphthalen-2-yl)isocyanate Synonym
- NSC 5529 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 169.18 g/mol | CAS Common Chemistry |
| 169.18299999999996 g/mol | RDKit | |
| 169.183 g/mol | RDKit | |
| Canonical SMILES | O=C=NC=1C=CC=2C=CC=CC2C1 | CAS Common Chemistry |
| InChI | InChI=1S/C11H7NO/c13-8-12-11-6-5-9-3-1-2-4-10(9)7-11/h1-7H | CAS Common Chemistry |
| InChI Key | InChIKey=XIXJQNFTNSQTBT-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 56 °C | CAS Common Chemistry |
| Name | 2-Naphthyl isocyanate | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 29.43 Ų | RDKit |
| LogP | 2.807100000000001 | RDKit |
| 2.8071 | RDKit | |
| Molar Refractivity | 51.72950000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 169.052763844 g/mol | RDKit |
| Boiling Point | 144 °C @ 14 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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.
External Resources
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MW = 169.18 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C11H7NO.
