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Molecule
4-Fluorobenzenepentanoic Acid
CAS: 24484-22-8 · C11H13FO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 24484-22-8
- Molecular Formula
- C11H13FO2
- Molecular Mass
- 196.22 g/mol
Identifiers
CAS Registry Number
24484-22-8
SMILES
O=C(O)CCCCc1ccc(F)cc1
InChI Key
BXEFPLJKYWEEAN-UHFFFAOYSA-N
InChI
InChI=1S/C11H13FO2/c12-10-7-5-9(6-8-10)3-1-2-4-11(13)14/h5-8H,1-4H2,(H,13,14)
Names and Synonyms
- 4-Fluorobenzenepentanoic Acid Synonym
- Benzenepentanoic acid, 4-fluoro- Synonym
- Valeric acid, 5-(p-fluorophenyl)- Synonym
- 4-Fluorobenzenepentanoic acid Synonym
- 5-(4-Fluorophenyl)pentanoic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 196.22 g/mol | CAS Common Chemistry |
| 196.221 g/mol | RDKit | |
| Canonical SMILES | O=C(O)CCCCC1=CC=C(F)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C11H13FO2/c12-10-7-5-9(6-8-10)3-1-2-4-11(13)14/h5-8H,1-4H2,(H,13,14) | CAS Common Chemistry |
| InChI Key | InChIKey=BXEFPLJKYWEEAN-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4-Fluorobenzenepentanoic acid | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 37.3 Ų | RDKit |
| LogP | 2.623100000000001 | RDKit |
| 2.6231 | RDKit | |
| 2.63 | chempirical lib | |
| Molar Refractivity | 51.59080000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3636 | RDKit |
| 0.36 | chempirical lib | |
| Exact Mass | 196.089957876 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
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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 = 196.22 g/mol. Edit any field — others recompute live.
