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Molecule
1-Ethoxy-4-Isocyanatobenzene
CAS: 32459-62-4 · C9H9NO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 32459-62-4
- Molecular Formula
- C9H9NO2
- Molecular Mass
- 163.18 g/mol
Identifiers
CAS Registry Number
32459-62-4
SMILES
CCOc1ccc(N=C=O)cc1
InChI Key
FMYVTFRADSNGDN-UHFFFAOYSA-N
InChI
InChI=1S/C9H9NO2/c1-2-12-9-5-3-8(4-6-9)10-7-11/h3-6H,2H2,1H3
Names and Synonyms
- 1-Ethoxy-4-Isocyanatobenzene Systematic Name
- Benzene, 1-ethoxy-4-isocyanato- Synonym
- Isocyanic acid, p-ethoxyphenyl ester Synonym
- Phenetole, p-isocyanato- Synonym
- 1-Ethoxy-4-isocyanatobenzene Synonym
- p-Ethoxyphenyl isocyanate Synonym
- 4-Ethoxyphenyl isocyanate Synonym
- 4-Ethoxy-1-isocyanatobenzene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 163.18 g/mol | CAS Common Chemistry |
| 163.176 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 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2222 | RDKit |
| 0.22 | chempirical lib | |
| Exact Mass | 163.063328528 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 163.18 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H9NO2.
