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L-Phenylalanine, 4-Nitro-, Ethyl Ester, Hydrochloride (1:1)
CAS: 58816-66-3 | C11H15ClN2O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
58816-66-3
Molecular Formula:
C11H15ClN2O4
Molecular Mass:
274.70 g/mol
Names and Synonyms:
L-Phenylalanine, 4-Nitro-, Ethyl Ester, Hydrochloride (1:1)
L-Phenylalanine, 4-nitro-, ethyl ester, hydrochloride (1:1)
L-Phenylalanine, 4-nitro-, ethyl ester, monohydrochloride
4-Nitro-L-phenylalanine ethyl ester hydrochloride
Identifiers:
SMILES:
CCOC(=O)[C@@H](N)Cc1ccc([N+](=O)[O-])cc1.Cl
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
Key Properties
Melting Point
177-180 °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 | 274.70 g/mol | CAS Common Chemistry |
| 274.704 g/mol | RDKit | |
| 274.07203464 g/mol | RDKit | |
| 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 |
| LogP | 1.4495 | RDKit |
| Molar Refractivity | 68.65680000000002 | RDKit |
