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N-(2-Chloroacetyl)Phenylalanine
CAS: 7765-11-9 | C11H12ClNO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
7765-11-9
Molecular Formula:
C11H12ClNO3
Molecular Mass:
241.67 g/mol
Names and Synonyms:
N-(2-Chloroacetyl)Phenylalanine
Phenylalanine, N-(2-chloroacetyl)-
Alanine, N-(chloroacetyl)-3-phenyl-, DL-
DL-Phenylalanine, N-(chloroacetyl)-
Phenylalanine, N-(chloroacetyl)-
N-(2-Chloroacetyl)phenylalanine
N-Chloroacetyl-DL-phenylalanine
NSC 77369
2-[(2-Chloroacetyl)amino]-3-phenylpropanoic acid
2-(2-Chloroacetamido)-3-phenylpropanoic acid
2-(2-Chloro-acetylamino)-3-phenyl-propionic acid
Identifiers:
SMILES:
O=C(O)C(Cc1ccccc1)N=C(O)CCl
InChI:
InChI=1S/C11H12ClNO3/c12-7-10(14)13-9(11(15)16)6-8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,13,14)(H,15,16)
Key Properties
Melting Point
128-129 °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
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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 |
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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 | 241.67 g/mol | CAS Common Chemistry |
| 241.674 g/mol | RDKit | |
| 241.050570924 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C(NC(=O)CCl)CC=1C=CC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C11H12ClNO3/c12-7-10(14)13-9(11(15)16)6-8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,13,14)(H,15,16) | CAS Common Chemistry |
| InChI Key | InChIKey=FUHGSOAURCZWCC-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 128-129 °C | CAS Common Chemistry |
| Name | N-(2-Chloroacetyl)phenylalanine | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 69.89 Ų | RDKit |
| LogP | 1.8776000000000002 | RDKit |
| Molar Refractivity | 62.35360000000002 | RDKit |
