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Glycine, Phenylmethyl Ester, Hydrochloride (1:1)
CAS: 2462-31-9 | C9H12ClNO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2462-31-9
Molecular Formula:
C9H12ClNO2
Molecular Mass:
201.65 g/mol
Names and Synonyms:
Glycine, Phenylmethyl Ester, Hydrochloride (1:1)
Glycine, phenylmethyl ester, hydrochloride (1:1)
Glycine, benzyl ester, hydrochloride
Glycine, phenylmethyl ester, hydrochloride
Benzyl glycinate hydrochloride
Glycine benzyl ester monohydrochloride
Benzyl 2-aminoacetate hydrochloride
Aminoacetic acid benzyl ester hydrochloride
2-(Benzyloxy)-2-oxoethanaminium chloride
Identifiers:
SMILES:
Cl.NCC(=O)OCc1ccccc1
InChI:
InChI=1S/C9H11NO2.ClH/c10-6-9(11)12-7-8-4-2-1-3-5-8;/h1-5H,6-7,10H2;1H
Key Properties
Melting Point
139-140 °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 | 201.65 g/mol | CAS Common Chemistry |
| 201.65300000000002 g/mol | RDKit | |
| 201.055656304 g/mol | RDKit | |
| Canonical SMILES | Cl.O=C(OCC=1C=CC=CC1)CN | CAS Common Chemistry |
| InChI | InChI=1S/C9H11NO2.ClH/c10-6-9(11)12-7-8-4-2-1-3-5-8;/h1-5H,6-7,10H2;1H | CAS Common Chemistry |
| InChI Key | InChIKey=VLQHNAMRWPQWNK-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 139-140 °C | CAS Common Chemistry |
| Name | Glycine, phenylmethyl ester, hydrochloride (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 52.32000000000001 Ų | RDKit |
| LogP | 1.1103 | RDKit |
| Molar Refractivity | 52.54040000000003 | RDKit |
