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N-Phenylglycine Ethyl Ester
CAS: 2216-92-4 | C10H13NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2216-92-4
Molecular Formula:
C10H13NO2
Molecular Mass:
179.22 g/mol
Names and Synonyms:
N-Phenylglycine Ethyl Ester
Glycine, N-phenyl-, ethyl ester
N-Phenylglycine ethyl ester
Ethyl phenylglycinate
Ethyl N-phenylglycinate
Phenylglycine ethyl ester
Ethyl 2-(phenylamino)acetate
Ethyl anilinoacetate
Identifiers:
SMILES:
CCOC(=O)CNc1ccccc1
InChI:
InChI=1S/C10H13NO2/c1-2-13-10(12)8-11-9-6-4-3-5-7-9/h3-7,11H,2,8H2,1H3
Key Properties
Boiling Point
273.5 °C
CAS Common Chemistry
Melting Point
58 °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 | 273.5 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(OCC)CNC=1C=CC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C10H13NO2/c1-2-13-10(12)8-11-9-6-4-3-5-7-9/h3-7,11H,2,8H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=MLSGRWDEDYJNER-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 58 °C | CAS Common Chemistry |
| Name | N-Phenylglycine ethyl ester | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 38.33 Ų | RDKit |
| LogP | 1.6615999999999997 | RDKit |
| Molar Refractivity | 51.56470000000003 | RDKit |
