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Molecule
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
Identifiers
CAS Registry Number
379-95-3
SMILES
COC(=O)C(F)(F)C(=O)OC
InChI Key
NHTZDSRSPCFQCJ-UHFFFAOYSA-N
InChI
InChI=1S/C5H6F2O4/c1-10-3(8)5(6,7)4(9)11-2/h1-2H3
Names and Synonyms
- Propanedioic Acid, 2,2-Difluoro-, 1,3-Dimethyl Ester Synonym
- Propanedioic acid, 2,2-difluoro-, 1,3-dimethyl ester Synonym
- Malonic acid, difluoro-, dimethyl ester Synonym
- Propanedioic acid, difluoro-, dimethyl ester Synonym
- Dimethyl difluoromalonate Synonym
- Dimethyl 2,2-difluoromalonate Synonym
- 1,3-Dimethyl 2,2-difluoropropanedioate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 168.10 g/mol | CAS Common Chemistry |
| 168.095 g/mol | RDKit | |
| Density | 1.31 g/cm³ | CAS Common Chemistry |
| 1.3059 g/cm3 @ 20 °C | 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 |
| 52.6 Ų | RDKit | |
| LogP | -0.032300000000000106 | RDKit |
| -0.0323 | RDKit | |
| Molar Refractivity | 28.978999999999992 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6 | RDKit |
| Exact Mass | 168.023415112 g/mol | RDKit |
| Boiling Point | 58-59 °C @ 9 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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8
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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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Quick conversion
MW = 168.10 g/mol; density = 1.310 g/mL. Edit any field — others recompute live.
