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Molecule
2,4-Dimethoxyphenyl Isocyanate
CAS: 84370-87-6 · C9H9NO3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 84370-87-6
- Molecular Formula
- C9H9NO3
- Molecular Mass
- 179.17 g/mol
Identifiers
CAS Registry Number
84370-87-6
SMILES
COc1ccc(N=C=O)c(OC)c1
InChI Key
WRAZHLRMDRTLOZ-UHFFFAOYSA-N
InChI
InChI=1S/C9H9NO3/c1-12-7-3-4-8(10-6-11)9(5-7)13-2/h3-5H,1-2H3
Names and Synonyms
- 2,4-Dimethoxyphenyl Isocyanate Systematic Name
- Benzene, 1-isocyanato-2,4-dimethoxy- Synonym
- Isocyanic acid, 2,4-dimethoxyphenyl ester Synonym
- 1-Isocyanato-2,4-dimethoxybenzene Synonym
- 2,4-Dimethoxyphenyl isocyanate Synonym
- 2,4-Dimethoxy-1-isocyanatobenzene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 179.17 g/mol | CAS Common Chemistry |
| 179.17499999999998 g/mol | RDKit | |
| 179.175 g/mol | RDKit | |
| Canonical SMILES | O=C=NC1=CC=C(OC)C=C1OC | CAS Common Chemistry |
| InChI | InChI=1S/C9H9NO3/c1-12-7-3-4-8(10-6-11)9(5-7)13-2/h3-5H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=WRAZHLRMDRTLOZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2,4-Dimethoxyphenyl isocyanate | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 47.89 Ų | RDKit |
| LogP | 1.6710999999999998 | RDKit |
| 1.6711 | RDKit | |
| Molar Refractivity | 47.32750000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2222 | RDKit |
| 0.22 | chempirical lib | |
| Exact Mass | 179.058243148 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 179.17 g/mol. Edit any field — others recompute live.
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