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D-(-)-4-Fluorophenylglycine
CAS: 93939-74-3 | C8H8FNO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
93939-74-3
Molecular Formula:
C8H8FNO2
Molecular Mass:
169.15 g/mol
Names and Synonyms:
D-(-)-4-Fluorophenylglycine
Benzeneacetic acid, α-amino-4-fluoro-, (αR)-
Benzeneacetic acid, α-amino-4-fluoro-, (R)-
(αR)-α-Amino-4-fluorobenzeneacetic acid
4-Fluoro-D-α-phenylglycine
D-(-)-4-Fluorophenylglycine
(R)-4-Fluorophenylglycine
(R)-2-Amino-2-(4-fluorophenyl)acetic acid
D-4-Fluorophenylglycine
(R)-2-Amino-2-(4-fluorophenyl)acetic acid
(2R)-2-Azaniumyl-2-(4-fluorophenyl)acetate
(2R)-2-Amino-2-(4-fluorophenyl)acetic acid
Identifiers:
SMILES:
N[C@@H](C(=O)O)c1ccc(F)cc1
InChI:
InChI=1S/C8H8FNO2/c9-6-3-1-5(2-4-6)7(10)8(11)12/h1-4,7H,10H2,(H,11,12)/t7-/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 | 169.15 g/mol | CAS Common Chemistry |
| 169.15499999999997 g/mol | RDKit | |
| 169.053906716 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C(N)C1=CC=C(F)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C8H8FNO2/c9-6-3-1-5(2-4-6)7(10)8(11)12/h1-4,7H,10H2,(H,11,12)/t7-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=JKFYKCYQEWQPTM-SSDOTTSWSA-N | CAS Common Chemistry |
| Name | D-(-)-4-Fluorophenylglycine | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 63.32000000000001 Ų | RDKit |
| LogP | 0.9101000000000001 | RDKit |
| Molar Refractivity | 40.96420000000001 | RDKit |
