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Ethyl N,N-Diphenylcarbamate
CAS: 603-52-1 | C15H15NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
603-52-1
Molecular Formula:
C15H15NO2
Molecular Mass:
241.29 g/mol
Names and Synonyms:
Ethyl N,N-Diphenylcarbamate
Carbamic acid, N,N-diphenyl-, ethyl ester
Carbamic acid, diphenyl-, ethyl ester
Ethyl N,N-diphenylcarbamate
Diphenylurethane
Ethyl N,N-diphenyl carbamate
Ethyl diphenylcarbamate
NSC 3568
Identifiers:
SMILES:
CCOC(=O)N(c1ccccc1)c1ccccc1
InChI:
InChI=1S/C15H15NO2/c1-2-18-15(17)16(13-9-5-3-6-10-13)14-11-7-4-8-12-14/h3-12H,2H2,1H3
Key Properties
Boiling Point
360 °C
CAS Common Chemistry
Melting Point
72 °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 | 241.29 g/mol | CAS Common Chemistry |
| 241.29000000000002 g/mol | RDKit | |
| 241.11027872 g/mol | RDKit | |
| Boiling Point | 360 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(OCC)N(C=1C=CC=CC1)C=2C=CC=CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C15H15NO2/c1-2-18-15(17)16(13-9-5-3-6-10-13)14-11-7-4-8-12-14/h3-12H,2H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=HKTSLDUAGCAISP-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 72 °C | CAS Common Chemistry |
| Name | Ethyl N,N-diphenylcarbamate | CAS Common Chemistry |
| Heavy Atom Count | 18 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 29.54 Ų | RDKit |
| LogP | 3.981200000000003 | RDKit |
| Molar Refractivity | 72.04500000000004 | RDKit |
