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Molecule
N-Phenylglycine Ethyl Ester
CAS: 2216-92-4 · C10H13NO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 2216-92-4
- Molecular Formula
- C10H13NO2
- Molecular Mass
- 179.22 g/mol
Identifiers
CAS Registry Number
2216-92-4
SMILES
CCOC(=O)CNc1ccccc1
InChI Key
MLSGRWDEDYJNER-UHFFFAOYSA-N
InChI
InChI=1S/C10H13NO2/c1-2-13-10(12)8-11-9-6-4-3-5-7-9/h3-7,11H,2,8H2,1H3
Names and Synonyms
- N-Phenylglycine Ethyl Ester Common Name
- Glycine, N-phenyl-, ethyl ester Synonym
- N-Phenylglycine ethyl ester Synonym
- Ethyl phenylglycinate Synonym
- Ethyl N-phenylglycinate Synonym
- Phenylglycine ethyl ester Synonym
- Ethyl 2-(phenylamino)acetate Synonym
- Ethyl anilinoacetate 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 | |
| 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 |
| 1.6616 | RDKit | |
| 1.59 | chempirical lib | |
| Molar Refractivity | 51.56470000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3 | RDKit |
| Exact Mass | 179.094628656 g/mol | RDKit |
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.
