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Molecule
L-Phenylalanine, 4-Nitro-, Ethyl Ester, Hydrochloride (1:1)
CAS: 58816-66-3 · C11H15ClN2O4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 58816-66-3
- Molecular Formula
- C11H15ClN2O4
- Molecular Mass
- 274.70 g/mol
Identifiers
CAS Registry Number
58816-66-3
SMILES
CCOC(=O)[C@@H](N)Cc1ccc([N+](=O)[O-])cc1.Cl
InChI Key
HHZUMTWHYNIFOC-PPHPATTJSA-N
InChI
InChI=1S/C11H14N2O4.ClH/c1-2-17-11(14)10(12)7-8-3-5-9(6-4-8)13(15)16;/h3-6,10H,2,7,12H2,1H3;1H/t10-;/m0./s1
Names and Synonyms
- L-Phenylalanine, 4-Nitro-, Ethyl Ester, Hydrochloride (1:1) Systematic Name
- L-Phenylalanine, 4-nitro-, ethyl ester, hydrochloride (1:1) Synonym
- L-Phenylalanine, 4-nitro-, ethyl ester, monohydrochloride Synonym
- 4-Nitro-L-phenylalanine ethyl ester hydrochloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 274.70 g/mol | CAS Common Chemistry |
| 274.704 g/mol | RDKit | |
| 274.701 g/mol | chempirical lib | |
| Canonical SMILES | Cl.O=C(OCC)C(N)CC1=CC=C(C=C1)N(=O)=O | CAS Common Chemistry |
| InChI | InChI=1S/C11H14N2O4.ClH/c1-2-17-11(14)10(12)7-8-3-5-9(6-4-8)13(15)16;/h3-6,10H,2,7,12H2,1H3;1H/t10-;/m0./s1 | CAS Common Chemistry |
| InChI Key | InChIKey=HHZUMTWHYNIFOC-PPHPATTJSA-N | CAS Common Chemistry |
| Melting Point | 177-180 °C | CAS Common Chemistry |
| Name | L-Phenylalanine, 4-nitro-, ethyl ester, hydrochloride (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 18 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 95.46000000000001 Ų | RDKit |
| 95.46 Ų | RDKit | |
| 90.62 Ų | chempirical lib | |
| LogP | 1.4495 | RDKit |
| Molar Refractivity | 68.65680000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3636 | RDKit |
| 0.36 | chempirical lib | |
| Exact Mass | 274.07203464 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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|---|
200 ppm
180
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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 = 274.70 g/mol. Edit any field — others recompute live.
