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Molecule
3,4-Dichloro-L-Phenylalanine
CAS: 52794-99-7 · C9H9Cl2NO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 52794-99-7
- Molecular Formula
- C9H9Cl2NO2
- Molecular Mass
- 234.08 g/mol
Identifiers
CAS Registry Number
52794-99-7
SMILES
N[C@@H](Cc1ccc(Cl)c(Cl)c1)C(=O)O
InChI Key
NRCSJHVDTAAISV-QMMMGPOBSA-N
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-/m0/s1
Names and Synonyms
- 3,4-Dichloro-L-Phenylalanine Synonym
- L-Phenylalanine, 3,4-dichloro- Synonym
- 3,4-Dichloro-L-phenylalanine Synonym
- L-3,4-Dichlorophenylalanine Synonym
- (S)-2-Amino-3-(3,4-dichlorophenyl)propanoic acid Synonym
- (2S)-2-Amino-3-(3,4-dichlorophenyl)propanoic acid Synonym
- (2S)-2-Azaniumyl-3-(3,4-dichlorophenyl)propanoate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 234.08 g/mol | CAS Common Chemistry |
| 234.082 g/mol | RDKit | |
| 234.076 g/mol | chempirical lib | |
| 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-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=NRCSJHVDTAAISV-QMMMGPOBSA-N | CAS Common Chemistry |
| Name | 3,4-Dichloro-L-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 |
| 63.32 Ų | RDKit | |
| LogP | 1.9478 | RDKit |
| Molar Refractivity | 55.77720000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2222 | RDKit |
| 0.22 | chempirical lib | |
| Exact Mass | 233.001033888 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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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.
External Resources
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MW = 234.08 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H9Cl2NO2.
