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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 Weight:
92.06900000000002 g/mol
Names and Synonyms:
3-Fluoropropanoic Acid
Common Name
3-Fluoropropionic acid
Synonym
β-Fluoropropionic acid
Synonym
3-Fluoropropanoic acid
Synonym
Propionic acid, 3-fluoro-
Synonym
Propanoic acid, 3-fluoro-
Synonym
Identifiers:
SMILES:
O=C(O)CCF
InChI:
InChI=1S/C3H5FO2/c4-2-1-3(5)6/h1-2H2,(H,5,6)
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 92.07 g/mol | Legacy Database |
| density | 1.25 g/cm³ | Legacy Database |
| cas-boiling-point | 78.5-79.5 °C @ Press: 12 Torr None | Legacy Database |
| cas-canonical-smile | O=C(O)CCF None | Legacy Database |
| cas-density | 1.247 g/cm3 @ Temp: 20 °C None | Legacy Database |
| cas-inchi | InChI=1S/C3H5FO2/c4-2-1-3(5)6/h1-2H2,(H,5,6) None | Legacy Database |
| cas-inchi-key | InChIKey=RPFXMKLCYJSYDE-UHFFFAOYSA-N None | Legacy Database |
| cas-name | 3-Fluoropropanoic acid None | Legacy Database |
| LogP | 0.43060000000000004 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 92.06900000000002 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 92.02735762 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 6 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 1 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 2 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 37.3 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 18.2278 | RDKit |