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Molecule
4-Fluoro-Δ-Oxobenzenepentanoic Acid
CAS: 149437-76-3 · C11H11FO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 149437-76-3
- Molecular Formula
- C11H11FO3
- Molecular Mass
- 210.20 g/mol
Identifiers
CAS Registry Number
149437-76-3
SMILES
O=C(O)CCCC(=O)c1ccc(F)cc1
InChI Key
ZBQROUOOMAMCQW-UHFFFAOYSA-N
InChI
InChI=1S/C11H11FO3/c12-9-6-4-8(5-7-9)10(13)2-1-3-11(14)15/h4-7H,1-3H2,(H,14,15)
Names and Synonyms
- 4-Fluoro-Δ-Oxobenzenepentanoic Acid Systematic Name
- Benzenepentanoic acid, 4-fluoro-δ-oxo- Synonym
- 4-Fluoro-δ-oxobenzenepentanoic acid Synonym
- 5-(4-Fluorophenyl)-5-oxopentanoic acid Synonym
- 4-(4-Fluorobenzoyl)butyric acid Synonym
- 4-(4-Fluorobenzoyl)butanoic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 210.20 g/mol | CAS Common Chemistry |
| 210.204 g/mol | RDKit | |
| Canonical SMILES | O=C(O)CCCC(=O)C1=CC=C(F)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C11H11FO3/c12-9-6-4-8(5-7-9)10(13)2-1-3-11(14)15/h4-7H,1-3H2,(H,14,15) | CAS Common Chemistry |
| InChI Key | InChIKey=ZBQROUOOMAMCQW-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 140-143 °C | CAS Common Chemistry |
| Name | 4-Fluoro-δ-oxobenzenepentanoic acid | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 54.37 Ų | RDKit |
| LogP | 2.2633 | RDKit |
| 2.04 | chempirical lib | |
| Molar Refractivity | 52.21730000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2727 | RDKit |
| 0.27 | chempirical lib | |
| Exact Mass | 210.069222432 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 210.20 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C11H11FO3.
