Back to Search
Molecule
Perfluoropropionic Acid
CAS: 422-64-0 · C3HF5O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 422-64-0
- Molecular Formula
- C3HF5O2
- Molecular Mass
- 164.03 g/mol
Identifiers
CAS Registry Number
422-64-0
SMILES
O=C(O)C(F)(F)C(F)(F)F
InChI Key
LRMSQVBRUNSOJL-UHFFFAOYSA-N
InChI
InChI=1S/C3HF5O2/c4-2(5,1(9)10)3(6,7)8/h(H,9,10)
Names and Synonyms
- Perfluoropropionic Acid Common Name
- Propanoic acid, 2,2,3,3,3-pentafluoro- Synonym
- Propionic acid, pentafluoro- Synonym
- Propanoic acid, pentafluoro- Synonym
- 2,2,3,3,3-Pentafluoropropanoic acid Synonym
- Perfluoropropionic acid Synonym
- Pentafluoropropionic acid Synonym
- Pentafluoropropanoic acid Synonym
- Perfluoropropanoic acid Synonym
- 2,2,3,3,3-Pentafluoropropionic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 164.03 g/mol | CAS Common Chemistry |
| 164.029 g/mol | RDKit | |
| Density | 1.56 g/cm³ | CAS Common Chemistry |
| 1.561 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Perfluoropropionic_acid | CAS Common Chemistry |
| Boiling Point | 96.5 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(O)C(F)(F)C(F)(F)F | CAS Common Chemistry |
| InChI | InChI=1S/C3HF5O2/c4-2(5,1(9)10)3(6,7)8/h(H,9,10) | CAS Common Chemistry |
| InChI Key | InChIKey=LRMSQVBRUNSOJL-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Pentafluoropropionic acid | CAS Common Chemistry |
| Heavy Atom Count | 10 | 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 | 1.2686 | RDKit |
| Molar Refractivity | 18.637800000000002 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6667 | RDKit |
| 0.67 | chempirical lib | |
| Exact Mass | 163.989670372 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
Convert
Quick conversion
MW = 164.03 g/mol; density = 1.560 g/mL. Edit any field — others recompute live.
