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Molecule
Phenylalanine, Methyl Ester, Hydrochloride (1:1)
CAS: 5619-07-8 · C10H14ClNO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 5619-07-8
- Molecular Formula
- C10H14ClNO2
- Molecular Mass
- 215.68 g/mol
Identifiers
CAS Registry Number
5619-07-8
SMILES
COC(=O)C(N)Cc1ccccc1.Cl
InChI Key
SWVMLNPDTIFDDY-UHFFFAOYSA-N
InChI
InChI=1S/C10H13NO2.ClH/c1-13-10(12)9(11)7-8-5-3-2-4-6-8;/h2-6,9H,7,11H2,1H3;1H
Names and Synonyms
- Phenylalanine, Methyl Ester, Hydrochloride (1:1) Synonym
- Phenylalanine, methyl ester, hydrochloride (1:1) Synonym
- Alanine, phenyl-, methyl ester, hydrochloride, DL- Synonym
- DL-Phenylalanine, methyl ester, hydrochloride Synonym
- Phenylalanine, methyl ester, hydrochloride Synonym
- (±)-Phenylalanine methyl ester hydrochloride Synonym
- Methyl DL-phenylalaninate hydrochloride Synonym
- Methyl 2-amino-3-phenylpropanoate hydrochloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 215.68 g/mol | CAS Common Chemistry |
| 215.68000000000004 g/mol | RDKit | |
| 215.677 g/mol | chempirical lib | |
| Canonical SMILES | Cl.O=C(OC)C(N)CC=1C=CC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C10H13NO2.ClH/c1-13-10(12)9(11)7-8-5-3-2-4-6-8;/h2-6,9H,7,11H2,1H3;1H | CAS Common Chemistry |
| InChI Key | InChIKey=SWVMLNPDTIFDDY-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 159-160 °C | CAS Common Chemistry |
| Name | Phenylalanine, methyl ester, hydrochloride (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 14 | 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 | 1.1511999999999991 | RDKit |
| 1.1512 | RDKit | |
| Molar Refractivity | 57.38540000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3 | RDKit |
| Exact Mass | 215.071306368 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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8
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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120
100
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20
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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 = 215.68 g/mol. Edit any field — others recompute live.
Related
Related molecules
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D-Phenylalanine, methyl ester, hydrochloride (1:1)
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Benzyl L-alaninate hydrochloride
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L-Phenylalanine, methyl ester, hydrochloride (1:1)
CAS 7524-50-7
2,2′-[(3-Chlorophenyl)Imino]Bis[Ethanol]
CAS 92-00-2
