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4-Fluorobutanoic Acid
CAS: 462-23-7 | C4H7FO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
462-23-7
Molecular Formula:
C4H7FO2
Molecular Mass:
106.10 g/mol
Names and Synonyms:
4-Fluorobutanoic Acid
Butanoic acid, 4-fluoro-
Butyric acid, 4-fluoro-
4-Fluorobutanoic acid
4-Fluorobutyric acid
Identifiers:
SMILES:
O=C(O)CCCF
InChI:
InChI=1S/C4H7FO2/c5-3-1-2-4(6)7/h1-3H2,(H,6,7)
Key Properties
Boiling Point
60.0-62.0 °C @ Press: 2 Torr
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 | 106.10 g/mol | CAS Common Chemistry |
| 106.09600000000002 g/mol | RDKit | |
| 106.043007684 g/mol | RDKit | |
| Boiling Point | 60.0-62.0 °C @ Press: 2 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(O)CCCF | CAS Common Chemistry |
| InChI | InChI=1S/C4H7FO2/c5-3-1-2-4(6)7/h1-3H2,(H,6,7) | CAS Common Chemistry |
| InChI Key | InChIKey=BDXSWIQVLYXSSU-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4-Fluorobutanoic acid | CAS Common Chemistry |
| Heavy Atom Count | 7 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 37.3 Ų | RDKit |
| LogP | 0.8207 | RDKit |
| Molar Refractivity | 22.844799999999992 | RDKit |
