Back to Search
Molecule
3-Chloro-D-Phenylalanine
CAS: 80126-52-9 · C9H10ClNO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 80126-52-9
- Molecular Formula
- C9H10ClNO2
- Molecular Mass
- 199.64 g/mol
Identifiers
CAS Registry Number
80126-52-9
SMILES
N[C@H](Cc1cccc(Cl)c1)C(=O)O
InChI Key
JJDJLFDGCUYZMN-MRVPVSSYSA-N
InChI
InChI=1S/C9H10ClNO2/c10-7-3-1-2-6(4-7)5-8(11)9(12)13/h1-4,8H,5,11H2,(H,12,13)/t8-/m1/s1
Names and Synonyms
- 3-Chloro-D-Phenylalanine Synonym
- D-Phenylalanine, 3-chloro- Synonym
- 3-Chloro-D-phenylalanine Synonym
- D-3-Chlorophenylalanine Synonym
- (2R)-2-Amino-3-(3-chlorophenyl)propanoic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 199.64 g/mol | CAS Common Chemistry |
| 199.63699999999997 g/mol | RDKit | |
| 199.637 g/mol | RDKit | |
| 199.634 g/mol | chempirical lib | |
| Canonical SMILES | O=C(O)C(N)CC=1C=CC=C(Cl)C1 | CAS Common Chemistry |
| InChI | InChI=1S/C9H10ClNO2/c10-7-3-1-2-6(4-7)5-8(11)9(12)13/h1-4,8H,5,11H2,(H,12,13)/t8-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=JJDJLFDGCUYZMN-MRVPVSSYSA-N | CAS Common Chemistry |
| Name | 3-Chloro-D-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
Convert
Quick conversion
MW = 199.64 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H10ClNO2.
L-Phenylalanine, 2-chloro-
CAS 103616-89-3
L-Phenylalanine, 4-chloro-
CAS 14173-39-8
Acetamide, 2-chloro-N-(4-methoxyphenyl)-
CAS 22303-36-2
(R)-3-Amino-3-(3-Chlorophenyl)Propanoic Acid
CAS 262429-49-2
(Βr)-Β-Amino-4-Chlorobenzenepropanoic Acid
CAS 131690-61-4
2-Propenoic acid, 3-(4-aminophenyl)-, hydrochloride (1:1)
CAS 54057-95-3
