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3-Methylphenyl Isocyanate
CAS: 621-29-4 | C8H7NO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
621-29-4
Molecular Formula:
C8H7NO
Molecular Weight:
133.15 g/mol
Names and Synonyms:
3-Methylphenyl Isocyanate
Benzene, 1-isocyanato-3-methyl-
Isocyanic acid, m-tolyl ester
1-Isocyanato-3-methylbenzene
3-Methylphenyl isocyanate
m-Methylphenyl isocyanate
m-Isocyanatotoluene
3-Tolyl isocyanate
m-Tolyl isocyanate
Identifiers:
SMILES:
Cc1cccc(N=C=O)c1
InChI:
InChI=1S/C8H7NO/c1-7-3-2-4-8(5-7)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 |
|---|---|---|
| molecular_mass | 133.15 g/mol | Legacy Database |
| density | 1.06 g/cm³ | Legacy Database |
| cas-boiling-point | 187.2-187.4 °C None | Legacy Database |
| cas-canonical-smile | O=C=NC1=CC=CC(=C1)C None | Legacy Database |
| cas-density | 1.0630 g/cm3 @ Temp: 20 °C None | Legacy Database |
| cas-inchi | InChI=1S/C8H7NO/c1-7-3-2-4-8(5-7)9-6-10/h2-5H,1H3 None | Legacy Database |
| cas-inchi-key | InChIKey=CPPGZWWUPFWALU-UHFFFAOYSA-N None | Legacy Database |
| cas-name | 3-Methylphenyl isocyanate None | Legacy Database |
| LogP | 1.9623199999999998 | 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 |
