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Molecule
Phenylalanine, 4-Chloro-, Ethyl Ester, Hydrochloride (1:1)
CAS: 52031-05-7 · C11H15Cl2NO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 52031-05-7
- Molecular Formula
- C11H15Cl2NO2
- Molecular Mass
- 264.15 g/mol
Identifiers
CAS Registry Number
52031-05-7
SMILES
CCOC(=O)C(N)Cc1ccc(Cl)cc1.Cl
InChI Key
FDQIKGOQYNZYOO-UHFFFAOYSA-N
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
Names and Synonyms
- Phenylalanine, 4-Chloro-, Ethyl Ester, Hydrochloride (1:1) Systematic Name
- Phenylalanine, 4-chloro-, ethyl ester, hydrochloride (1:1) Synonym
- DL-Phenylalanine, 4-chloro-, ethyl ester, hydrochloride Synonym
- Phenylalanine, 4-chloro-, ethyl ester, hydrochloride Synonym
- DL-p-Chlorophenylalanine ethyl ester hydrochloride Synonym
- p-Chlorophenylalanine ethyl ester hydrochloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 264.15 g/mol | CAS Common Chemistry |
| 264.152 g/mol | RDKit | |
| 264.146 g/mol | chempirical lib | |
| 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 |
| 2.1947 | RDKit | |
| Molar Refractivity | 67.01240000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3636 | RDKit |
| 0.36 | chempirical lib | |
| Exact Mass | 263.04798408 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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| 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.
External Resources
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MW = 264.15 g/mol. Edit any field — others recompute live.
