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Ethyl N-Phenylcarbamate
CAS: 101-99-5 | C9H11NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
101-99-5
Molecular Formula:
C9H11NO2
Molecular Mass:
165.19 g/mol
Names and Synonyms:
Ethyl N-Phenylcarbamate
Carbamic acid, N-phenyl-, ethyl ester
Carbanilic acid, ethyl ester
Carbamic acid, phenyl-, ethyl ester
Ethanol, carbanilate
EPC
Ethyl carbanilate
Ethyl phenylcarbamate
Euphorin
Phenylurethan
N-Phenylurethane
Phenylurethane
Ethyl N-phenylcarbamate
Ethyl N-phenylurethan
Ethyl N-phenylurethane
N-(Ethoxycarbonyl)aniline
N-Phenylcarbamic acid ethyl ester
O-Ethyl N-phenylcarbamate
NSC 3245
N-Phenyl-O-ethyl carbamate
Identifiers:
SMILES:
CCOC(O)=Nc1ccccc1
InChI:
InChI=1S/C9H11NO2/c1-2-12-9(11)10-8-6-4-3-5-7-8/h3-7H,2H2,1H3,(H,10,11)
Key Properties
Boiling Point
238 °C
CAS Common Chemistry
Melting Point
52-53 °C
CAS Common Chemistry
Density
1.11 g/cm³
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 |
| 165.192 g/mol | RDKit | |
| 165.078978592 g/mol | RDKit | |
| Density | 1.11 g/cm³ | CAS Common Chemistry |
| 1.1064 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 238 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(OCC)NC=1C=CC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C9H11NO2/c1-2-12-9(11)10-8-6-4-3-5-7-8/h3-7H,2H2,1H3,(H,10,11) | CAS Common Chemistry |
| InChI Key | InChIKey=LBKPGNUOUPTQKA-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 52-53 °C | CAS Common Chemistry |
| Name | Ethyl N-phenylcarbamate | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 41.82 Ų | RDKit |
| LogP | 2.2686 | RDKit |
| Molar Refractivity | 47.79180000000002 | RDKit |
