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Fluoroaspirin
CAS: 364-71-6 | C9H7FO4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
364-71-6
Molecular Formula:
C9H7FO4
Molecular Mass:
198.15 g/mol
Names and Synonyms:
Fluoroaspirin
Benzoic acid, 2-[(2-fluoroacetyl)oxy]-
Salicylic acid, 2-fluoroacetate
Benzoic acid, 2-[(fluoroacetyl)oxy]-
2-[(2-Fluoroacetyl)oxy]benzoic acid
2-[(Fluoroacetyl)oxy]benzoic acid
2-(2-Fluoroacetoxy)benzoic acid
Identifiers:
SMILES:
O=C(CF)Oc1ccccc1C(=O)O
InChI:
InChI=1S/C9H7FO4/c10-5-8(11)14-7-4-2-1-3-6(7)9(12)13/h1-4H,5H2,(H,12,13)
Key Properties
Melting Point
131.6 °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 | 198.15 g/mol | CAS Common Chemistry |
| 198.14899999999997 g/mol | RDKit | |
| 198.032836924 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Fluoroaspirin | CAS Common Chemistry |
| Canonical SMILES | O=C(O)C=1C=CC=CC1OC(=O)CF | CAS Common Chemistry |
| InChI | InChI=1S/C9H7FO4/c10-5-8(11)14-7-4-2-1-3-6(7)9(12)13/h1-4H,5H2,(H,12,13) | CAS Common Chemistry |
| InChI Key | InChIKey=ISJRKJAXVBVDDK-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 131.6 °C | CAS Common Chemistry |
| Name | 2-[(2-Fluoroacetyl)oxy]benzoic acid | CAS Common Chemistry |
| Fluoroaspirin | CAS Common Chemistry | |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 63.60000000000001 Ų | RDKit |
| LogP | 1.2597 | RDKit |
| Molar Refractivity | 45.01130000000001 | RDKit |
