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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
Names and Synonyms:
3-Fluoropropanoic Acid
Propanoic acid, 3-fluoro-
Propionic acid, 3-fluoro-
3-Fluoropropanoic acid
β-Fluoropropionic acid
3-Fluoropropionic acid
Identifiers:
SMILES:
O=C(O)CCF
InChI:
InChI=1S/C3H5FO2/c4-2-1-3(5)6/h1-2H2,(H,5,6)
Key Properties
Boiling Point
78.5-79.5 °C @ Press: 12 Torr
CAS Common Chemistry
Density
1.25 g/cm³
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 | 92.07 g/mol | CAS Common Chemistry |
| 92.06900000000002 g/mol | RDKit | |
| 92.02735762 g/mol | RDKit | |
| Density | 1.25 g/cm³ | CAS Common Chemistry |
| 1.247 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 78.5-79.5 °C @ Press: 12 Torr | 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 |
| Molar Refractivity | 18.2278 | RDKit |
