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Molecule
Propanedioic Acid, 2-Fluoro-, 1,3-Diethyl Ester
CAS: 685-88-1 · C7H11FO4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 685-88-1
- Molecular Formula
- C7H11FO4
- Molecular Mass
- 178.16 g/mol
Identifiers
CAS Registry Number
685-88-1
SMILES
CCOC(=O)C(F)C(=O)OCC
InChI Key
GOWQBFVDZPZZFA-UHFFFAOYSA-N
InChI
InChI=1S/C7H11FO4/c1-3-11-6(9)5(8)7(10)12-4-2/h5H,3-4H2,1-2H3
Names and Synonyms
- Propanedioic Acid, 2-Fluoro-, 1,3-Diethyl Ester Systematic Name
- Propanedioic acid, 2-fluoro-, 1,3-diethyl ester Synonym
- Malonic acid, fluoro-, diethyl ester Synonym
- Propanedioic acid, fluoro-, diethyl ester Synonym
- Diethyl fluoromalonate Synonym
- Ethyl fluoromalonate Synonym
- Diethyl 2-fluoromalonate Synonym
- Fluoropropanedioic acid diethyl ester Synonym
- NSC 521723 Synonym
- Fluoromalonic acid diethyl ester Synonym
- 2-Fluoromalonic acid diethyl ester Synonym
- 1,3-Diethyl 2-fluoropropanedioate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 178.16 g/mol | CAS Common Chemistry |
| 178.15899999999996 g/mol | RDKit | |
| 178.159 g/mol | RDKit | |
| Density | 1.15 g/cm³ | CAS Common Chemistry |
| 1.1475 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Canonical SMILES | O=C(OCC)C(F)C(=O)OCC | CAS Common Chemistry |
| InChI | InChI=1S/C7H11FO4/c1-3-11-6(9)5(8)7(10)12-4-2/h5H,3-4H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=GOWQBFVDZPZZFA-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Propanedioic acid, 2-fluoro-, 1,3-diethyl ester | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 52.60000000000001 Ų | RDKit |
| 52.6 Ų | RDKit | |
| LogP | 0.4507 | RDKit |
| Molar Refractivity | 38.162000000000006 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.7143 | RDKit |
| 0.71 | chempirical lib | |
| Exact Mass | 178.064137052 g/mol | RDKit |
| Boiling Point | 121-123 °C @ 30 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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 = 178.16 g/mol; density = 1.150 g/mL. Edit any field — others recompute live.
