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2-Methylphenyl Isocyanate
CAS: 614-68-6 | C8H7NO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
614-68-6
Molecular Formula:
C8H7NO
Molecular Weight:
133.15 g/mol
Names and Synonyms:
2-Methylphenyl Isocyanate
2-Tolyl isocyanate
o-Toluene isocyanate
2-Methylphenyl isocyanate
o-Methylphenyl isocyanate
o-Tolyl isocyanate
1-Isocyanato-2-methylbenzene
Isocyanic acid, o-tolyl ester
Benzene, 1-isocyanato-2-methyl-
Identifiers:
SMILES:
Cc1ccccc1N=C=O
InChI:
InChI=1S/C8H7NO/c1-7-4-2-3-5-8(7)9-6-10/h2-5H,1H3
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| cas-boiling-point | 185 °C None | Legacy Database |
| cas-canonical-smile | O=C=NC=1C=CC=CC1C None | Legacy Database |
| cas-inchi | InChI=1S/C8H7NO/c1-7-4-2-3-5-8(7)9-6-10/h2-5H,1H3 None | Legacy Database |
| cas-inchi-key | InChIKey=VAYMIYBJLRRIFR-UHFFFAOYSA-N None | Legacy Database |
| cas-name | 2-Methylphenyl isocyanate None | Legacy Database |
| molecular_mass | 133.15 g/mol | Legacy Database |
| LogP | 1.96232 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 133.15 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 133.052763844 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 10 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 1 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 1 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 29.43 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 38.96050000000001 | RDKit |
