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Molecule
2,2-Difluoropropanoic Acid
CAS: 373-96-6 · C3H4F2O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 373-96-6
- Molecular Formula
- C3H4F2O2
- Molecular Mass
- 110.06 g/mol
Identifiers
CAS Registry Number
373-96-6
SMILES
CC(F)(F)C(=O)O
InChI Key
PMWGIVRHUIAIII-UHFFFAOYSA-N
InChI
InChI=1S/C3H4F2O2/c1-3(4,5)2(6)7/h1H3,(H,6,7)
Names and Synonyms
- 2,2-Difluoropropanoic Acid Systematic Name
- Propanoic acid, 2,2-difluoro- Synonym
- Propionic acid, 2,2-difluoro- Synonym
- 2,2-Difluoropropanoic acid Synonym
- α,α-Difluoropropionic acid Synonym
- 2,2-Difluoropropionic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 110.06 g/mol | CAS Common Chemistry |
| 110.05899999999998 g/mol | RDKit | |
| 110.059 g/mol | RDKit | |
| Boiling Point | 140-141 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(O)C(F)(F)C | CAS Common Chemistry |
| InChI | InChI=1S/C3H4F2O2/c1-3(4,5)2(6)7/h1H3,(H,6,7) | CAS Common Chemistry |
| InChI Key | InChIKey=PMWGIVRHUIAIII-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2,2-Difluoropropanoic acid | CAS Common Chemistry |
| Heavy Atom Count | 7 | 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 | 0.7262000000000001 | RDKit |
| 0.7262 | RDKit | |
| Molar Refractivity | 18.256800000000002 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6667 | RDKit |
| 0.67 | chempirical lib | |
| Exact Mass | 110.017935808 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
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MW = 110.06 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C3H4F2O2.
