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1-Ethoxy-4-Isocyanatobenzene
CAS: 32459-62-4 | C9H9NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
32459-62-4
Molecular Formula:
C9H9NO2
Molecular Mass:
163.18 g/mol
Names and Synonyms:
1-Ethoxy-4-Isocyanatobenzene
Benzene, 1-ethoxy-4-isocyanato-
Isocyanic acid, p-ethoxyphenyl ester
Phenetole, p-isocyanato-
1-Ethoxy-4-isocyanatobenzene
p-Ethoxyphenyl isocyanate
4-Ethoxyphenyl isocyanate
4-Ethoxy-1-isocyanatobenzene
Identifiers:
SMILES:
CCOc1ccc(N=C=O)cc1
InChI:
InChI=1S/C9H9NO2/c1-2-12-9-5-3-8(4-6-9)10-7-11/h3-6H,2H2,1H3
Key Properties
Boiling Point
110 °C
CAS Common Chemistry
Melting Point
61 °C @ Solvent: Ethanol
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 | 163.18 g/mol | CAS Common Chemistry |
| 163.176 g/mol | RDKit | |
| 163.063328528 g/mol | RDKit | |
| Boiling Point | 110 °C | CAS Common Chemistry |
| Canonical SMILES | O=C=NC1=CC=C(OCC)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C9H9NO2/c1-2-12-9-5-3-8(4-6-9)10-7-11/h3-6H,2H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=FMYVTFRADSNGDN-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 61 °C @ Solvent: Ethanol | CAS Common Chemistry |
| Name | 1-Ethoxy-4-isocyanatobenzene | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 38.66 Ų | RDKit |
| LogP | 2.0526 | RDKit |
| Molar Refractivity | 45.39250000000002 | RDKit |
