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Carbamic Acid, N-(4-Methylphenyl)-, Methyl Ester
CAS: 5602-96-0 | C9H11NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
5602-96-0
Molecular Formula:
C9H11NO2
Molecular Mass:
165.19 g/mol
Names and Synonyms:
Carbamic Acid, N-(4-Methylphenyl)-, Methyl Ester
Methyl N-(4-methylphenyl)carbamate
Carbamic acid, N-(4-methylphenyl)-, methyl ester
Carbamic acid, (4-methylphenyl)-, methyl ester
Carbanilic acid, p-methyl-, methyl ester
Methyl p-tolylcarbamate
Methyl (4-methylphenyl)carbamate
Methyl N-p-tolylcarbamate
Methyl p-methylcarbanilate
Methyl (p-methylphenyl)carbamate
Identifiers:
SMILES:
COC(=O)Nc1ccc(C)cc1
InChI:
InChI=1S/C9H11NO2/c1-7-3-5-8(6-4-7)10-9(11)12-2/h3-6H,1-2H3,(H,10,11)
Key Properties
Melting Point
44-45 °C
CAS Common Chemistry
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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 165.19 g/mol | CAS Common Chemistry |
| 165.19199999999998 g/mol | RDKit | |
| 165.078978592 g/mol | RDKit | |
| Canonical SMILES | O=C(OC)NC1=CC=C(C=C1)C | CAS Common Chemistry |
| InChI | InChI=1S/C9H11NO2/c1-7-3-5-8(6-4-7)10-9(11)12-2/h3-6H,1-2H3,(H,10,11) | CAS Common Chemistry |
| InChI Key | InChIKey=OKBJVCWRESLMMD-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 44-45 °C | CAS Common Chemistry |
| Name | Carbamic acid, N-(4-methylphenyl)-, methyl ester | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 38.33 Ų | RDKit |
| LogP | 2.1733199999999995 | RDKit |
| Molar Refractivity | 47.20670000000002 | RDKit |
