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Phenylalanine, 4-Chloro-, Methyl Ester, Hydrochloride (1:1)
CAS: 14173-40-1 | C10H13Cl2NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
14173-40-1
Molecular Formula:
C10H13Cl2NO2
Molecular Mass:
250.13 g/mol
Names and Synonyms:
Phenylalanine, 4-Chloro-, Methyl Ester, Hydrochloride (1:1)
Phenylalanine, 4-chloro-, methyl ester, hydrochloride (1:1)
DL-Phenylalanine, 4-chloro-, methyl ester, hydrochloride
Phenylalanine, 4-chloro-, methyl ester, hydrochloride
DL-(p-Chlorophenyl)alanine methyl ester hydrochloride
p-Chlorophenylalanine methyl ester hydrochloride
4-Chlorophenylalanine methyl ester hydrochloride
DL-(4-Chlorophenyl)alanine methyl ester hydrochloride
Alanine, 3-(p-chlorophenyl)-, methyl ester, hydrochloride, DL-
Identifiers:
SMILES:
COC(=O)C(N)Cc1ccc(Cl)cc1.Cl
InChI:
InChI=1S/C10H12ClNO2.ClH/c1-14-10(13)9(12)6-7-2-4-8(11)5-3-7;/h2-5,9H,6,12H2,1H3;1H
Key Properties
Melting Point
185-186 °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 | 250.13 g/mol | CAS Common Chemistry |
| 250.12500000000003 g/mol | RDKit | |
| 249.032334016 g/mol | RDKit | |
| Canonical SMILES | Cl.O=C(OC)C(N)CC1=CC=C(Cl)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C10H12ClNO2.ClH/c1-14-10(13)9(12)6-7-2-4-8(11)5-3-7;/h2-5,9H,6,12H2,1H3;1H | CAS Common Chemistry |
| InChI Key | InChIKey=GCBCWTWQAFLKJG-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 185-186 °C | CAS Common Chemistry |
| Name | Phenylalanine, 4-chloro-, methyl ester, hydrochloride (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 52.32 Ų | RDKit |
| LogP | 1.8045999999999993 | RDKit |
| Molar Refractivity | 62.39540000000003 | RDKit |
