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Molecule
4-Fluoromandelic Acid
CAS: 395-33-5 · C8H7FO3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 395-33-5
- Molecular Formula
- C8H7FO3
- Molecular Mass
- 170.14 g/mol
Identifiers
CAS Registry Number
395-33-5
SMILES
O=C(O)C(O)c1ccc(F)cc1
InChI Key
RWCMOQXHIDWDDJ-UHFFFAOYSA-N
InChI
InChI=1S/C8H7FO3/c9-6-3-1-5(2-4-6)7(10)8(11)12/h1-4,7,10H,(H,11,12)
Names and Synonyms
- 4-Fluoromandelic Acid Synonym
- Benzeneacetic acid, 4-fluoro-α-hydroxy- Synonym
- Mandelic acid, p-fluoro- Synonym
- 4-Fluoro-α-hydroxybenzeneacetic acid Synonym
- p-Fluoromandelic acid Synonym
- 4-Fluoromandelic acid Synonym
- 2-Hydroxy-2-(4-fluorophenyl)acetic acid Synonym
- (±)-p-Fluoromandelic acid Synonym
- (±)-4′-Fluoromandelic acid Synonym
- 2-(4-Fluorophenyl)-2-hydroxyacetic acid Synonym
- NSC 73990 Synonym
- DL-4-Fluoromandelic acid Synonym
- (4-Fluorophenyl)hydroxyacetic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 170.14 g/mol | CAS Common Chemistry |
| 170.13899999999998 g/mol | RDKit | |
| 170.139 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 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.125 | RDKit |
| 0.12 | chempirical lib | |
| Exact Mass | 170.03792230399998 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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
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.
External Resources
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MW = 170.14 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H7FO3.
