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2,2-Difluorobutanedioic Acid
CAS: 665-31-6 | C4H4F2O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
665-31-6
Molecular Formula:
C4H4F2O4
Molecular Weight:
154.068 g/mol
Names and Synonyms:
2,2-Difluorobutanedioic Acid
Butanedioic acid, 2,2-difluoro-
Succinic acid, 2,2-difluoro-
2,2-Difluorobutanedioic acid
α,α-Difluorosuccinic acid
2,2-Difluorosuccinic acid
2,2-Difluorosuccinate
Identifiers:
SMILES:
O=C(O)CC(F)(F)C(=O)O
InChI:
InChI=1S/C4H4F2O4/c5-4(6,3(9)10)1-2(7)8/h1H2,(H,7,8)(H,9,10)
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
| Category | Property | Value | Source |
|---|---|---|---|
| Physical Properties | molecular_mass | 154.07 g/mol | Legacy Database |
| cas-canonical-smile | O=C(O)CC(F)(F)C(=O)O | Legacy Database | |
| cas-inchi | InChI=1S/C4H4F2O4/c5-4(6,3(9)10)1-2(7)8/h1H2,(H,7,8)(H,9,10) | Legacy Database | |
| cas-inchi-key | InChIKey=ZYLFHISLYSHWRH-UHFFFAOYSA-N | Legacy Database | |
| cas-melting-point | 144-145 °C @ Solvent: Acetone, Benzene | Legacy Database | |
| cas-name | 2,2-Difluorobutanedioic acid | Legacy Database | |
| LogP | 0.18100000000000016 | RDKit | |
| Molecular | Molecular Weight | 154.068 g/mol | RDKit |
| Exact | Exact Molecular Weight | 154.007765048 g/mol | RDKit |
| Heavy | Heavy Atom Count | 10 count | RDKit |
| Hydrogen | Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 2 count | RDKit | |
| Rotatable | Rotatable Bonds | 3 count | RDKit |
| Aromatic | Aromatic Ring Count | 0 count | RDKit |
| Topological | Topological Polar Surface Area | 74.6 Ų | RDKit |
| Molar | Molar Refractivity | 24.835599999999996 | RDKit |
