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1-Naphthyl Isocyanate
CAS: 86-84-0 | C11H7NO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
86-84-0
Molecular Formula:
C11H7NO
Molecular Mass:
169.18 g/mol
Names and Synonyms:
1-Naphthyl Isocyanate
Naphthalene, 1-isocyanato-
Isocyanic acid, 1-naphthyl ester
1-Isocyanatonaphthalene
α-Naphthyl isocyanate
1-Naphthyl isocyanate
1-Naphthalene isocyanate
Naphthalen-1-ylisocyanate
NSC 4023
Identifiers:
SMILES:
O=C=Nc1cccc2ccccc12
InChI:
InChI=1S/C11H7NO/c13-8-12-11-7-3-5-9-4-1-2-6-10(9)11/h1-7H
Key Properties
Boiling Point
269 °C
CAS Common Chemistry
Melting Point
<25 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 169.18 g/mol | CAS Common Chemistry |
| 169.18299999999996 g/mol | RDKit | |
| 169.052763844 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 |
| Molar Refractivity | 51.729500000000016 | RDKit |
