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Molecule
3-(3-Fluorophenyl)Propionic Acid
CAS: 458-45-7 · C9H9FO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 458-45-7
- Molecular Formula
- C9H9FO2
- Molecular Mass
- 168.17 g/mol
Identifiers
CAS Registry Number
458-45-7
SMILES
O=C(O)CCc1cccc(F)c1
InChI Key
UBLMRADOKLXLCD-UHFFFAOYSA-N
InChI
InChI=1S/C9H9FO2/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-3,6H,4-5H2,(H,11,12)
Names and Synonyms
- 3-(3-Fluorophenyl)Propionic Acid Systematic Name
- Benzenepropanoic acid, 3-fluoro- Synonym
- Hydrocinnamic acid, m-fluoro- Synonym
- 3-Fluorobenzenepropanoic acid Synonym
- m-Fluorohydrocinnamic acid Synonym
- 3-(3-Fluorophenyl)propanoic acid Synonym
- 3-(3-Fluorophenyl)propionic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 168.17 g/mol | CAS Common Chemistry |
| 168.16699999999997 g/mol | RDKit | |
| 168.167 g/mol | RDKit | |
| Canonical SMILES | O=C(O)CCC=1C=CC=C(F)C1 | CAS Common Chemistry |
| InChI | InChI=1S/C9H9FO2/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-3,6H,4-5H2,(H,11,12) | CAS Common Chemistry |
| InChI Key | InChIKey=UBLMRADOKLXLCD-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3-(3-Fluorophenyl)propionic acid | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 37.3 Ų | RDKit |
| LogP | 1.8429 | RDKit |
| 1.85 | chempirical lib | |
| Molar Refractivity | 42.35680000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2222 | RDKit |
| 0.22 | chempirical lib | |
| Exact Mass | 168.058657748 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 = 168.17 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H9FO2.
