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Molecule
Dl-2-Fluorophenylalanine
CAS: 2629-55-2 · C9H10FNO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 2629-55-2
- Molecular Formula
- C9H10FNO2
- Molecular Mass
- 183.18 g/mol
Identifiers
CAS Registry Number
2629-55-2
SMILES
NC(Cc1ccccc1F)C(=O)O
InChI Key
NYCRCTMDYITATC-UHFFFAOYSA-N
InChI
InChI=1S/C9H10FNO2/c10-7-4-2-1-3-6(7)5-8(11)9(12)13/h1-4,8H,5,11H2,(H,12,13)
Names and Synonyms
- Dl-2-Fluorophenylalanine Synonym
- Phenylalanine, 2-fluoro- Synonym
- Alanine, 3-(o-fluorophenyl)-, DL- Synonym
- DL-Phenylalanine, 2-fluoro- Synonym
- 2-Fluorophenylalanine Synonym
- DL-o-Fluorophenylalanine Synonym
- DL-2-Fluorophenylalanine Synonym
- (±)-2-Fluorophenylalanine Synonym
- 2-Fluoro-DL-phenylalanine Synonym
- 3-(2-Fluorophenyl)-DL-alanine Synonym
- 3-(o-Fluorophenyl)alanine Synonym
- o-Fluoro-DL-phenylalanine Synonym
- o-Fluorophenylalanine Synonym
- 2-Amino-3-(2-fluorophenyl)propanoic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 183.18 g/mol | CAS Common Chemistry |
| 183.18199999999996 g/mol | RDKit | |
| 183.182 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C(N)CC=1C=CC=CC1F | CAS Common Chemistry |
| InChI | InChI=1S/C9H10FNO2/c10-7-4-2-1-3-6(7)5-8(11)9(12)13/h1-4,8H,5,11H2,(H,12,13) | CAS Common Chemistry |
| InChI Key | InChIKey=NYCRCTMDYITATC-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 258.5-259 °C | CAS Common Chemistry |
| Name | DL-2-Fluorophenylalanine | 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 | 0.7801000000000002 | RDKit |
| 0.7801 | RDKit | |
| Molar Refractivity | 45.71520000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2222 | RDKit |
| 0.22 | chempirical lib | |
| Exact Mass | 183.06955678 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
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5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
160
140
120
100
80
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40
20
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 = 183.18 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H10FNO2.
