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Molecule
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
Identifiers
CAS Registry Number
7765-11-9
SMILES
O=C(O)C(Cc1ccccc1)N=C(O)CCl
InChI Key
FUHGSOAURCZWCC-UHFFFAOYSA-N
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)
Names and Synonyms
- N-(2-Chloroacetyl)Phenylalanine Synonym
- Phenylalanine, N-(2-chloroacetyl)- Synonym
- Alanine, N-(chloroacetyl)-3-phenyl-, DL- Synonym
- DL-Phenylalanine, N-(chloroacetyl)- Synonym
- Phenylalanine, N-(chloroacetyl)- Synonym
- N-(2-Chloroacetyl)phenylalanine Synonym
- N-Chloroacetyl-DL-phenylalanine Synonym
- NSC 77369 Synonym
- 2-[(2-Chloroacetyl)amino]-3-phenylpropanoic acid Synonym
- 2-(2-Chloroacetamido)-3-phenylpropanoic acid Synonym
- 2-(2-Chloro-acetylamino)-3-phenyl-propionic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 241.67 g/mol | CAS Common Chemistry |
| 241.674 g/mol | RDKit | |
| 241.671 g/mol | chempirical lib | |
| 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 |
| 1.8776 | RDKit | |
| 1.96 | chempirical lib | |
| Molar Refractivity | 62.35360000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2727 | RDKit |
| 0.27 | chempirical lib | |
| Exact Mass | 241.050570924 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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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.
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MW = 241.67 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C11H12ClNO3.
