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Molecule
2,2-Difluorobutanedioic Acid
CAS: 665-31-6 · C4H4F2O4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 665-31-6
- Molecular Formula
- C4H4F2O4
- Molecular Mass
- 154.07 g/mol
Identifiers
CAS Registry Number
665-31-6
SMILES
O=C(O)CC(F)(F)C(=O)O
InChI Key
ZYLFHISLYSHWRH-UHFFFAOYSA-N
InChI
InChI=1S/C4H4F2O4/c5-4(6,3(9)10)1-2(7)8/h1H2,(H,7,8)(H,9,10)
Names and Synonyms
- 2,2-Difluorobutanedioic Acid Synonym
- Butanedioic acid, 2,2-difluoro- Synonym
- Succinic acid, 2,2-difluoro- Synonym
- 2,2-Difluorobutanedioic acid Synonym
- α,α-Difluorosuccinic acid Synonym
- 2,2-Difluorosuccinic acid Synonym
- 2,2-Difluorosuccinate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 154.07 g/mol | CAS Common Chemistry |
| 154.068 g/mol | RDKit | |
| Canonical SMILES | O=C(O)CC(F)(F)C(=O)O | CAS Common Chemistry |
| InChI | InChI=1S/C4H4F2O4/c5-4(6,3(9)10)1-2(7)8/h1H2,(H,7,8)(H,9,10) | CAS Common Chemistry |
| InChI Key | InChIKey=ZYLFHISLYSHWRH-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 144-145 °C @ Solvent: Acetone, Benzene | CAS Common Chemistry |
| Name | 2,2-Difluorobutanedioic acid | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 74.6 Ų | RDKit |
| LogP | 0.18100000000000016 | RDKit |
| 0.181 | RDKit | |
| Molar Refractivity | 24.835599999999996 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 154.007765048 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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8
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5
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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 = 154.07 g/mol. Edit any field — others recompute live.
