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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 Mass:
78.04 g/mol
Names and Synonyms:
Fluoroacetic Acid
Acetic acid, 2-fluoro-
Acetic acid, fluoro-
2-Fluoroacetic acid
Cymonic acid
Fluoroacetic acid
Fluoroethanoic acid
Gifblaar poison
HFA
Monofluoroacetic acid
α-Fluoroacetic acid
Identifiers:
SMILES:
O=C(O)CF
InChI:
InChI=1S/C2H3FO2/c3-1-2(4)5/h1H2,(H,4,5)
Key Properties
Boiling Point
165 °C @ Press: 760 Torr
CAS Common Chemistry
Melting Point
35.2 °C
CAS Common Chemistry
Density
1.37 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 | 78.04 g/mol | CAS Common Chemistry |
| 78.042 g/mol | RDKit | |
| 78.011707556 g/mol | RDKit | |
| Density | 1.37 g/cm³ | CAS Common Chemistry |
| 1.3693 g/cm3 @ Temp: 36 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Fluoroacetic_acid | CAS Common Chemistry |
| Boiling Point | 165 °C @ Press: 760 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(O)CF | CAS Common Chemistry |
| InChI | InChI=1S/C2H3FO2/c3-1-2(4)5/h1H2,(H,4,5) | CAS Common Chemistry |
| InChI Key | InChIKey=QEWYKACRFQMRMB-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 35.2 °C | CAS Common Chemistry |
| Name | Fluoroacetic acid | CAS Common Chemistry |
| Heavy Atom Count | 5 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 37.3 Ų | RDKit |
| LogP | 0.040500000000000036 | RDKit |
| Molar Refractivity | 13.610800000000001 | RDKit |
