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Molecule
3-Fluoropropanoic Acid
CAS: 461-56-3 · C3H5FO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 461-56-3
- Molecular Formula
- C3H5FO2
- Molecular Mass
- 92.07 g/mol
Identifiers
CAS Registry Number
461-56-3
SMILES
O=C(O)CCF
InChI Key
RPFXMKLCYJSYDE-UHFFFAOYSA-N
InChI
InChI=1S/C3H5FO2/c4-2-1-3(5)6/h1-2H2,(H,5,6)
Names and Synonyms
- 3-Fluoropropanoic Acid Systematic Name
- Propanoic acid, 3-fluoro- Synonym
- Propionic acid, 3-fluoro- Synonym
- 3-Fluoropropanoic acid Synonym
- β-Fluoropropionic acid Synonym
- 3-Fluoropropionic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 92.07 g/mol | CAS Common Chemistry |
| 92.06900000000002 g/mol | RDKit | |
| 92.069 g/mol | RDKit | |
| Density | 1.25 g/cm³ | CAS Common Chemistry |
| 1.247 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Canonical SMILES | O=C(O)CCF | CAS Common Chemistry |
| InChI | InChI=1S/C3H5FO2/c4-2-1-3(5)6/h1-2H2,(H,5,6) | CAS Common Chemistry |
| InChI Key | InChIKey=RPFXMKLCYJSYDE-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3-Fluoropropanoic acid | CAS Common Chemistry |
| Heavy Atom Count | 6 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 37.3 Ų | RDKit |
| LogP | 0.43060000000000004 | RDKit |
| 0.4306 | RDKit | |
| Molar Refractivity | 18.2278 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6667 | RDKit |
| 0.67 | chempirical lib | |
| Exact Mass | 92.02735762 g/mol | RDKit |
| Boiling Point | 78.5-79.5 °C @ 12 Torr | CAS Common Chemistry |
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 = 92.07 g/mol; density = 1.250 g/mL. Edit any field — others recompute live.
