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Molecule
1-(Isocyanatomethyl)-2-Methylbenzene
CAS: 56651-58-2 · C9H9NO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 56651-58-2
- Molecular Formula
- C9H9NO
- Molecular Mass
- 147.18 g/mol
Identifiers
CAS Registry Number
56651-58-2
SMILES
Cc1ccccc1CN=C=O
InChI Key
VNHPWTGETWKSLP-UHFFFAOYSA-N
InChI
InChI=1S/C9H9NO/c1-8-4-2-3-5-9(8)6-10-7-11/h2-5H,6H2,1H3
Names and Synonyms
- 1-(Isocyanatomethyl)-2-Methylbenzene Synonym
- Benzene, 1-(isocyanatomethyl)-2-methyl- Synonym
- 1-(Isocyanatomethyl)-2-methylbenzene Synonym
- o-Methylbenzyl isocyanate Synonym
- 2-Methylbenzyl 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 | |
| Density | 1.08 g/cm³ | CAS Common Chemistry |
| 1.0756 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Canonical SMILES | O=C=NCC=1C=CC=CC1C | CAS Common Chemistry |
| InChI | InChI=1S/C9H9NO/c1-8-4-2-3-5-9(8)6-10-7-11/h2-5H,6H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=VNHPWTGETWKSLP-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1-(Isocyanatomethyl)-2-methylbenzene | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 29.43 Ų | RDKit |
| LogP | 1.8308200000000001 | RDKit |
| 1.8308 | RDKit | |
| Molar Refractivity | 43.00450000000002 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 | 98-99 °C @ 8 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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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Quick conversion
MW = 147.18 g/mol; density = 1.080 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H9NO.
