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Propanedioic Acid, 2,2-Difluoro-, 1,3-Dimethyl Ester
CAS: 379-95-3 | C5H6F2O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
379-95-3
Molecular Formula:
C5H6F2O4
Molecular Mass:
168.10 g/mol
Names and Synonyms:
Propanedioic Acid, 2,2-Difluoro-, 1,3-Dimethyl Ester
Propanedioic acid, 2,2-difluoro-, 1,3-dimethyl ester
Malonic acid, difluoro-, dimethyl ester
Propanedioic acid, difluoro-, dimethyl ester
Dimethyl difluoromalonate
Dimethyl 2,2-difluoromalonate
1,3-Dimethyl 2,2-difluoropropanedioate
Identifiers:
SMILES:
COC(=O)C(F)(F)C(=O)OC
InChI:
InChI=1S/C5H6F2O4/c1-10-3(8)5(6,7)4(9)11-2/h1-2H3
Key Properties
Boiling Point
58-59 °C @ Press: 9 Torr
CAS Common Chemistry
Melting Point
-35 °C (approx)
CAS Common Chemistry
Density
1.31 g/cm³
CAS Common Chemistry
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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 168.10 g/mol | CAS Common Chemistry |
| 168.095 g/mol | RDKit | |
| 168.023415112 g/mol | RDKit | |
| Density | 1.31 g/cm³ | CAS Common Chemistry |
| 1.3059 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 58-59 °C @ Press: 9 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(OC)C(F)(F)C(=O)OC | CAS Common Chemistry |
| InChI | InChI=1S/C5H6F2O4/c1-10-3(8)5(6,7)4(9)11-2/h1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=NHTZDSRSPCFQCJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -35 °C (approx) | CAS Common Chemistry |
| Name | Propanedioic acid, 2,2-difluoro-, 1,3-dimethyl ester | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 52.60000000000001 Ų | RDKit |
| LogP | -0.032300000000000106 | RDKit |
| Molar Refractivity | 28.978999999999992 | RDKit |
