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Molecule
4-Chloro-L-Phenylalanine
CAS: 14173-39-8 · C9H10ClNO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 14173-39-8
- Molecular Formula
- C9H10ClNO2
- Molecular Mass
- 199.64 g/mol
Identifiers
CAS Registry Number
14173-39-8
SMILES
N[C@@H](Cc1ccc(Cl)cc1)C(=O)O
InChI Key
NIGWMJHCCYYCSF-QMMMGPOBSA-N
InChI
InChI=1S/C9H10ClNO2/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1-4,8H,5,11H2,(H,12,13)/t8-/m0/s1
Names and Synonyms
- 4-Chloro-L-Phenylalanine Systematic Name
- L-Phenylalanine, 4-chloro- Synonym
- Alanine, 3-(p-chlorophenyl)-, L- Synonym
- 4-Chloro-L-phenylalanine Synonym
- L-p-Chlorophenylalanine Synonym
- p-Chloro-L-phenylalanine Synonym
- L-4-Chlorophenylalanine Synonym
- (S)-4-Chlorophenylalanine Synonym
- (S)-2-Amino-3-(4-chlorophenyl)propanoicacid Synonym
- (2S)-2-Amino-3-(4-chlorophenyl)propanoic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 199.64 g/mol | CAS Common Chemistry |
| 199.637 g/mol | RDKit | |
| 199.634 g/mol | chempirical lib | |
| Canonical SMILES | O=C(O)C(N)CC1=CC=C(Cl)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C9H10ClNO2/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1-4,8H,5,11H2,(H,12,13)/t8-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=NIGWMJHCCYYCSF-QMMMGPOBSA-N | CAS Common Chemistry |
| Name | 4-Chloro-L-phenylalanine | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 63.32000000000001 Ų | RDKit |
| 63.32 Ų | RDKit | |
| LogP | 1.2944000000000002 | RDKit |
| 1.2944 | RDKit | |
| Molar Refractivity | 50.76720000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2222 | RDKit |
| 0.22 | chempirical lib | |
| Exact Mass | 199.04000624 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 199.64 g/mol. Edit any field — others recompute live.
Related
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