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Molecule
1-Naphthyl Isocyanate
CAS: 86-84-0 · C11H7NO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 86-84-0
- Molecular Formula
- C11H7NO
- Molecular Mass
- 169.18 g/mol
Identifiers
CAS Registry Number
86-84-0
SMILES
O=C=Nc1cccc2ccccc12
InChI Key
BDQNKCYCTYYMAA-UHFFFAOYSA-N
InChI
InChI=1S/C11H7NO/c13-8-12-11-7-3-5-9-4-1-2-6-10(9)11/h1-7H
Names and Synonyms
- 1-Naphthyl Isocyanate Systematic Name
- Naphthalene, 1-isocyanato- Synonym
- Isocyanic acid, 1-naphthyl ester Synonym
- 1-Isocyanatonaphthalene Synonym
- α-Naphthyl isocyanate Synonym
- 1-Naphthyl isocyanate Synonym
- 1-Naphthalene isocyanate Synonym
- Naphthalen-1-ylisocyanate Synonym
- NSC 4023 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 | |
| Boiling Point | 269 °C | CAS Common Chemistry |
| Canonical SMILES | O=C=NC1=CC=CC=2C=CC=CC12 | CAS Common Chemistry |
| InChI | InChI=1S/C11H7NO/c13-8-12-11-7-3-5-9-4-1-2-6-10(9)11/h1-7H | CAS Common Chemistry |
| InChI Key | InChIKey=BDQNKCYCTYYMAA-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | <25 °C | CAS Common Chemistry |
| Name | 1-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 | 51.729500000000016 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 169.052763844 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
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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 = 169.18 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C11H7NO.
