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Fluoroacetic Acid
CAS: 144-49-0 | C2H3FO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
144-49-0
Molecular Formula:
C2H3FO2
Molecular Weight:
78.042 g/mol
Names and Synonyms:
Fluoroacetic Acid
Common Name
α-Fluoroacetic acid
Synonym
Monofluoroacetic acid
Synonym
HFA
Synonym
Gifblaar poison
Synonym
Fluoroethanoic acid
Synonym
Fluoroacetic acid
Synonym
Cymonic acid
Synonym
2-Fluoroacetic acid
Synonym
Acetic acid, fluoro-
Synonym
Acetic acid, 2-fluoro-
Synonym
Identifiers:
SMILES:
O=C(O)CF
InChI:
InChI=1S/C2H3FO2/c3-1-2(4)5/h1H2,(H,4,5)
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 | 78.04 g/mol | Legacy Database |
| density | 1.37 g/cm³ | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/Fluoroacetic_acid None | Legacy Database |
| cas-boiling-point | 165 °C @ Press: 760 Torr None | Legacy Database |
| cas-canonical-smile | O=C(O)CF None | Legacy Database |
| cas-density | 1.3693 g/cm3 @ Temp: 36 °C None | Legacy Database |
| cas-inchi | InChI=1S/C2H3FO2/c3-1-2(4)5/h1H2,(H,4,5) None | Legacy Database |
| cas-inchi-key | InChIKey=QEWYKACRFQMRMB-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 35.2 °C None | Legacy Database |
| cas-name | Fluoroacetic acid None | Legacy Database |
| wikipedia-name | Fluoroacetic acid None | Legacy Database |
| LogP | 0.040500000000000036 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 78.042 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 78.011707556 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 5 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 1 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 1 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 | 13.610800000000001 | RDKit |