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Molecule
4-Methylphenyl Isocyanate
CAS: 622-58-2 · C8H7NO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 622-58-2
- Molecular Formula
- C8H7NO
- Molecular Mass
- 133.15 g/mol
Identifiers
CAS Registry Number
622-58-2
SMILES
Cc1ccc(N=C=O)cc1
InChI Key
MGYGFNQQGAQEON-UHFFFAOYSA-N
InChI
InChI=1S/C8H7NO/c1-7-2-4-8(5-3-7)9-6-10/h2-5H,1H3
Names and Synonyms
- 4-Methylphenyl Isocyanate Synonym
- Benzene, 1-isocyanato-4-methyl- Synonym
- Isocyanic acid, p-tolyl ester Synonym
- 1-Isocyanato-4-methylbenzene Synonym
- p-Tolyl isocyanate Synonym
- p-Methylphenyl isocyanate Synonym
- 4-Methylphenyl isocyanate Synonym
- 4-Tolyl isocyanate Synonym
- 4-Isocyanatotoluene Synonym
- p-Isocyanatotoluene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 133.15 g/mol | CAS Common Chemistry |
| Canonical SMILES | O=C=NC1=CC=C(C=C1)C | CAS Common Chemistry |
| InChI | InChI=1S/C8H7NO/c1-7-2-4-8(5-3-7)9-6-10/h2-5H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=MGYGFNQQGAQEON-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 155-156 °C @ Solvent: Acetonitrile, Hexane | CAS Common Chemistry |
| Name | 4-Methylphenyl isocyanate | CAS Common Chemistry |
| Heavy Atom Count | 10 | 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 | 1.96232 | RDKit |
| 1.9623 | RDKit | |
| Molar Refractivity | 38.96050000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.125 | RDKit |
| 0.12 | chempirical lib | |
| Exact Mass | 133.052763844 g/mol | RDKit |
| Boiling Point | 71-72 °C @ 13 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 = 133.15 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H7NO.
