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Molecule
Ethyl N-Methyl-N-Phenylcarbamate
CAS: 2621-79-6 · C10H13NO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 2621-79-6
- Molecular Formula
- C10H13NO2
- Molecular Mass
- 179.22 g/mol
Identifiers
CAS Registry Number
2621-79-6
SMILES
CCOC(=O)N(C)c1ccccc1
InChI Key
QHGZFCAIXRVHID-UHFFFAOYSA-N
InChI
InChI=1S/C10H13NO2/c1-3-13-10(12)11(2)9-7-5-4-6-8-9/h4-8H,3H2,1-2H3
Names and Synonyms
- Ethyl N-Methyl-N-Phenylcarbamate Synonym
- Carbamic acid, N-methyl-N-phenyl-, ethyl ester Synonym
- Carbanilic acid, N-methyl-, ethyl ester Synonym
- Carbamic acid, methylphenyl-, ethyl ester Synonym
- Ethyl N-methyl-N-phenylcarbamate Synonym
- Ethyl methylphenylcarbamate Synonym
- Ethyl N-methylcarbanilate Synonym
- NSC 65608 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 179.22 g/mol | CAS Common Chemistry |
| 179.21900000000002 g/mol | RDKit | |
| 179.219 g/mol | RDKit | |
| 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 |
| 29.31 Ų | chempirical lib | |
| LogP | 2.2793 | RDKit |
| Molar Refractivity | 51.86700000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3 | RDKit |
| Exact Mass | 179.094628656 g/mol | RDKit |
| Boiling Point | 116 °C @ 8 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 = 179.22 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H13NO2.
