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Molecule
2,3-Dimethylphenyl Isocyanate
CAS: 1591-99-7 · C9H9NO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1591-99-7
- Molecular Formula
- C9H9NO
- Molecular Mass
- 147.18 g/mol
Identifiers
CAS Registry Number
1591-99-7
SMILES
Cc1cccc(N=C=O)c1C
InChI Key
KNHJIEOCVVIBIV-UHFFFAOYSA-N
InChI
InChI=1S/C9H9NO/c1-7-4-3-5-9(8(7)2)10-6-11/h3-5H,1-2H3
Names and Synonyms
- 2,3-Dimethylphenyl Isocyanate Synonym
- Benzene, 1-isocyanato-2,3-dimethyl- Synonym
- Isocyanic acid, 2,3-xylyl ester Synonym
- 1-Isocyanato-2,3-dimethylbenzene Synonym
- 2,3-Dimethylphenyl isocyanate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 147.18 g/mol | CAS Common Chemistry |
| 147.177 g/mol | RDKit | |
| Canonical SMILES | O=C=NC1=CC=CC(=C1C)C | CAS Common Chemistry |
| InChI | InChI=1S/C9H9NO/c1-7-4-3-5-9(8(7)2)10-6-11/h3-5H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=KNHJIEOCVVIBIV-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2,3-Dimethylphenyl isocyanate | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 29.43 Ų | RDKit |
| LogP | 2.27074 | RDKit |
| 2.2707 | RDKit | |
| Molar Refractivity | 43.69750000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2222 | RDKit |
| 0.22 | chempirical lib | |
| Exact Mass | 147.068413908 g/mol | RDKit |
| Boiling Point | 88-90 °C @ 9.5 Torr | CAS Common Chemistry |
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 = 147.18 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H9NO.
