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Molecule
Glycine, Phenylmethyl Ester, Hydrochloride (1:1)
CAS: 2462-31-9 · C9H12ClNO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 2462-31-9
- Molecular Formula
- C9H12ClNO2
- Molecular Mass
- 201.65 g/mol
Identifiers
CAS Registry Number
2462-31-9
SMILES
Cl.NCC(=O)OCc1ccccc1
InChI Key
VLQHNAMRWPQWNK-UHFFFAOYSA-N
InChI
InChI=1S/C9H11NO2.ClH/c10-6-9(11)12-7-8-4-2-1-3-5-8;/h1-5H,6-7,10H2;1H
Names and Synonyms
- Glycine, Phenylmethyl Ester, Hydrochloride (1:1) Synonym
- Glycine, phenylmethyl ester, hydrochloride (1:1) Synonym
- Glycine, benzyl ester, hydrochloride Synonym
- Glycine, phenylmethyl ester, hydrochloride Synonym
- Benzyl glycinate hydrochloride Synonym
- Glycine benzyl ester monohydrochloride Synonym
- Benzyl 2-aminoacetate hydrochloride Synonym
- Aminoacetic acid benzyl ester hydrochloride Synonym
- 2-(Benzyloxy)-2-oxoethanaminium chloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 201.65 g/mol | CAS Common Chemistry |
| 201.65300000000002 g/mol | RDKit | |
| 201.653 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 |
| 52.32 Ų | RDKit | |
| LogP | 1.1103 | RDKit |
| Molar Refractivity | 52.54040000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2222 | RDKit |
| 0.22 | chempirical lib | |
| Exact Mass | 201.055656304 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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5
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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140
120
100
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40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 201.65 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H12ClNO2.
