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3,4-Dichloro-D-Phenylalanine
CAS: 52794-98-6 | C9H9Cl2NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
52794-98-6
Molecular Formula:
C9H9Cl2NO2
Molecular Mass:
234.08 g/mol
Names and Synonyms:
3,4-Dichloro-D-Phenylalanine
D-Phenylalanine, 3,4-dichloro-
3,4-Dichloro-D-phenylalanine
D-3,4-Dichlorophenylalanine
(2R)-2-Amino-3-(3,4-dichlorophenyl)propanoic acid
(R)-2-Amino-3-(3,4-dichlorophenyl)propanoic acid
Identifiers:
SMILES:
N[C@H](Cc1ccc(Cl)c(Cl)c1)C(=O)O
InChI:
InChI=1S/C9H9Cl2NO2/c10-6-2-1-5(3-7(6)11)4-8(12)9(13)14/h1-3,8H,4,12H2,(H,13,14)/t8-/m1/s1
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 | 234.08 g/mol | CAS Common Chemistry |
| 234.082 g/mol | RDKit | |
| 233.001033888 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C(N)CC1=CC=C(Cl)C(Cl)=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C9H9Cl2NO2/c10-6-2-1-5(3-7(6)11)4-8(12)9(13)14/h1-3,8H,4,12H2,(H,13,14)/t8-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=NRCSJHVDTAAISV-MRVPVSSYSA-N | CAS Common Chemistry |
| Name | 3,4-Dichloro-D-phenylalanine | CAS Common Chemistry |
| Heavy Atom Count | 14 | 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 |
| LogP | 1.9478 | RDKit |
| Molar Refractivity | 55.77720000000001 | RDKit |
