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Molecule
Difluoroacetic Acid
CAS: 381-73-7 · C2H2F2O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 381-73-7
- Molecular Formula
- C2H2F2O2
- Molecular Mass
- 96.03 g/mol
Identifiers
CAS Registry Number
381-73-7
SMILES
O=C(O)C(F)F
InChI Key
PBWZKZYHONABLN-UHFFFAOYSA-N
InChI
InChI=1S/C2H2F2O2/c3-1(4)2(5)6/h1H,(H,5,6)
Names and Synonyms
- Difluoroacetic Acid Synonym
- Acetic acid, 2,2-difluoro- Synonym
- Acetic acid, difluoro- Synonym
- 2,2-Difluoroacetic acid Synonym
- Difluoroacetic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 96.03 g/mol | CAS Common Chemistry |
| 96.03200000000001 g/mol | RDKit | |
| 96.032 g/mol | RDKit | |
| Density | 1.53 g/cm³ | CAS Common Chemistry |
| 1.530 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Difluoroacetic_acid | CAS Common Chemistry |
| Boiling Point | 133 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(O)C(F)F | CAS Common Chemistry |
| InChI | InChI=1S/C2H2F2O2/c3-1(4)2(5)6/h1H,(H,5,6) | CAS Common Chemistry |
| InChI Key | InChIKey=PBWZKZYHONABLN-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -1 °C | CAS Common Chemistry |
| Name | Difluoroacetic acid | CAS Common Chemistry |
| Heavy Atom Count | 6 | 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 | 0.3361 | RDKit |
| Molar Refractivity | 13.639800000000001 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 96.002285744 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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 = 96.03 g/mol; density = 1.530 g/mL. Edit any field — others recompute live.
