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4-Fluoromandelic Acid
CAS: 395-33-5 | C8H7FO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
395-33-5
Molecular Formula:
C8H7FO3
Molecular Mass:
170.14 g/mol
Names and Synonyms:
4-Fluoromandelic Acid
Benzeneacetic acid, 4-fluoro-α-hydroxy-
Mandelic acid, p-fluoro-
4-Fluoro-α-hydroxybenzeneacetic acid
p-Fluoromandelic acid
4-Fluoromandelic acid
2-Hydroxy-2-(4-fluorophenyl)acetic acid
(±)-p-Fluoromandelic acid
(±)-4′-Fluoromandelic acid
2-(4-Fluorophenyl)-2-hydroxyacetic acid
NSC 73990
DL-4-Fluoromandelic acid
(4-Fluorophenyl)hydroxyacetic acid
Identifiers:
SMILES:
O=C(O)C(O)c1ccc(F)cc1
InChI:
InChI=1S/C8H7FO3/c9-6-3-1-5(2-4-6)7(10)8(11)12/h1-4,7,10H,(H,11,12)
Key Properties
Melting Point
135 °C
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 | 170.14 g/mol | CAS Common Chemistry |
| 170.13899999999998 g/mol | RDKit | |
| 170.03792230399998 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C(O)C1=CC=C(F)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C8H7FO3/c9-6-3-1-5(2-4-6)7(10)8(11)12/h1-4,7,10H,(H,11,12) | CAS Common Chemistry |
| InChI Key | InChIKey=RWCMOQXHIDWDDJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 135 °C | CAS Common Chemistry |
| Name | 4-Fluoromandelic acid | 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 | 57.53 Ų | RDKit |
| LogP | 0.9437 | RDKit |
| Molar Refractivity | 38.995600000000024 | RDKit |
