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4-Fluoroglutamic Acid
CAS: 2708-77-2 | C5H8FNO4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2708-77-2
Molecular Formula:
C5H8FNO4
Molecular Mass:
165.12 g/mol
Names and Synonyms:
4-Fluoroglutamic Acid
Glutamic acid, 4-fluoro-
4-Fluoroglutamic acid
DL-4-Fluoroglutamic acid
4-Fluoro-D,L-glutamic acid
2-Amino-4-fluoropentanedioic acid
Identifiers:
SMILES:
NC(CC(F)C(=O)O)C(=O)O
InChI:
InChI=1S/C5H8FNO4/c6-2(4(8)9)1-3(7)5(10)11/h2-3H,1,7H2,(H,8,9)(H,10,11)
Key Properties
Melting Point
185 °C (decomp)
CAS Common Chemistry
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 | 165.12 g/mol | CAS Common Chemistry |
| 165.11999999999998 g/mol | RDKit | |
| 165.043735956 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C(F)CC(N)C(=O)O | CAS Common Chemistry |
| InChI | InChI=1S/C5H8FNO4/c6-2(4(8)9)1-3(7)5(10)11/h2-3H,1,7H2,(H,8,9)(H,10,11) | CAS Common Chemistry |
| InChI Key | InChIKey=JPSHPWJJSVEEAX-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 185 °C (decomp) | CAS Common Chemistry |
| Name | 4-Fluoroglutamic acid | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| 5 | chempirical lib | |
| Hydrogen Bond Donors | 3 | RDKit |
| 4 | chempirical lib | |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 100.62000000000002 Ų | RDKit |
| 100.62 Ų | RDKit | |
| LogP | -0.7888999999999999 | RDKit |
| -0.7889 | RDKit | |
| 0.37 | chempirical lib | |
| Molar Refractivity | 32.75999999999999 | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6 | RDKit |
