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Molecule
Phenylalanine, 4-Chloro-, Methyl Ester, Hydrochloride (1:1)
CAS: 14173-40-1 · C10H13Cl2NO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 14173-40-1
- Molecular Formula
- C10H13Cl2NO2
- Molecular Mass
- 250.13 g/mol
Identifiers
CAS Registry Number
14173-40-1
SMILES
COC(=O)C(N)Cc1ccc(Cl)cc1.Cl
InChI Key
GCBCWTWQAFLKJG-UHFFFAOYSA-N
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
Names and Synonyms
- Phenylalanine, 4-Chloro-, Methyl Ester, Hydrochloride (1:1) Systematic Name
- Phenylalanine, 4-chloro-, methyl ester, hydrochloride (1:1) Synonym
- DL-Phenylalanine, 4-chloro-, methyl ester, hydrochloride Synonym
- Phenylalanine, 4-chloro-, methyl ester, hydrochloride Synonym
- DL-(p-Chlorophenyl)alanine methyl ester hydrochloride Synonym
- p-Chlorophenylalanine methyl ester hydrochloride Synonym
- 4-Chlorophenylalanine methyl ester hydrochloride Synonym
- DL-(4-Chlorophenyl)alanine methyl ester hydrochloride Synonym
- Alanine, 3-(p-chlorophenyl)-, methyl ester, hydrochloride, DL- Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 250.13 g/mol | CAS Common Chemistry |
| 250.12500000000003 g/mol | RDKit | |
| 250.125 g/mol | RDKit | |
| 250.119 g/mol | chempirical lib | |
| 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 |
| 1.8046 | RDKit | |
| Molar Refractivity | 62.39540000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3 | RDKit |
| Exact Mass | 249.032334016 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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40
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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.
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MW = 250.13 g/mol. Edit any field — others recompute live.
