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Ethyl N-Methyl-N-Phenylcarbamate
CAS: 2621-79-6 | C10H13NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2621-79-6
Molecular Formula:
C10H13NO2
Molecular Mass:
179.22 g/mol
Names and Synonyms:
Ethyl N-Methyl-N-Phenylcarbamate
Carbamic acid, N-methyl-N-phenyl-, ethyl ester
Carbanilic acid, N-methyl-, ethyl ester
Carbamic acid, methylphenyl-, ethyl ester
Ethyl N-methyl-N-phenylcarbamate
Ethyl methylphenylcarbamate
Ethyl N-methylcarbanilate
NSC 65608
Identifiers:
SMILES:
CCOC(=O)N(C)c1ccccc1
InChI:
InChI=1S/C10H13NO2/c1-3-13-10(12)11(2)9-7-5-4-6-8-9/h4-8H,3H2,1-2H3
Key Properties
Boiling Point
116 °C @ Press: 8 Torr
CAS Common Chemistry
Melting Point
242-244 °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 | 179.22 g/mol | CAS Common Chemistry |
| 179.21900000000002 g/mol | RDKit | |
| 179.094628656 g/mol | RDKit | |
| Boiling Point | 116 °C @ Press: 8 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(OCC)N(C=1C=CC=CC1)C | CAS Common Chemistry |
| InChI | InChI=1S/C10H13NO2/c1-3-13-10(12)11(2)9-7-5-4-6-8-9/h4-8H,3H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=QHGZFCAIXRVHID-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 242-244 °C | CAS Common Chemistry |
| Name | Ethyl N-methyl-N-phenylcarbamate | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 29.54 Ų | RDKit |
| LogP | 2.2793 | RDKit |
| Molar Refractivity | 51.86700000000003 | RDKit |
