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Phenylalanine, 4-Chloro-, Ethyl Ester, Hydrochloride (1:1)
CAS: 52031-05-7 | C11H15Cl2NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
52031-05-7
Molecular Formula:
C11H15Cl2NO2
Molecular Mass:
264.15 g/mol
Names and Synonyms:
Phenylalanine, 4-Chloro-, Ethyl Ester, Hydrochloride (1:1)
Phenylalanine, 4-chloro-, ethyl ester, hydrochloride (1:1)
DL-Phenylalanine, 4-chloro-, ethyl ester, hydrochloride
Phenylalanine, 4-chloro-, ethyl ester, hydrochloride
DL-p-Chlorophenylalanine ethyl ester hydrochloride
p-Chlorophenylalanine ethyl ester hydrochloride
Identifiers:
SMILES:
CCOC(=O)C(N)Cc1ccc(Cl)cc1.Cl
InChI:
InChI=1S/C11H14ClNO2.ClH/c1-2-15-11(14)10(13)7-8-3-5-9(12)6-4-8;/h3-6,10H,2,7,13H2,1H3;1H
Key Properties
Melting Point
158 °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 | 264.15 g/mol | CAS Common Chemistry |
| 264.152 g/mol | RDKit | |
| 263.04798408 g/mol | RDKit | |
| Canonical SMILES | Cl.O=C(OCC)C(N)CC1=CC=C(Cl)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C11H14ClNO2.ClH/c1-2-15-11(14)10(13)7-8-3-5-9(12)6-4-8;/h3-6,10H,2,7,13H2,1H3;1H | CAS Common Chemistry |
| InChI Key | InChIKey=FDQIKGOQYNZYOO-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 158 °C | CAS Common Chemistry |
| Name | Phenylalanine, 4-chloro-, ethyl ester, hydrochloride (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 52.32 Ų | RDKit |
| LogP | 2.1947000000000005 | RDKit |
| Molar Refractivity | 67.01240000000003 | RDKit |
