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Propanedioic Acid, 2-Fluoro-, 1,3-Diethyl Ester
CAS: 685-88-1 | C7H11FO4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
685-88-1
Molecular Formula:
C7H11FO4
Molecular Mass:
178.16 g/mol
Names and Synonyms:
Propanedioic Acid, 2-Fluoro-, 1,3-Diethyl Ester
Propanedioic acid, 2-fluoro-, 1,3-diethyl ester
Malonic acid, fluoro-, diethyl ester
Propanedioic acid, fluoro-, diethyl ester
Diethyl fluoromalonate
Ethyl fluoromalonate
Diethyl 2-fluoromalonate
Fluoropropanedioic acid diethyl ester
NSC 521723
Fluoromalonic acid diethyl ester
2-Fluoromalonic acid diethyl ester
1,3-Diethyl 2-fluoropropanedioate
Identifiers:
SMILES:
CCOC(=O)C(F)C(=O)OCC
InChI:
InChI=1S/C7H11FO4/c1-3-11-6(9)5(8)7(10)12-4-2/h5H,3-4H2,1-2H3
Key Properties
Boiling Point
121-123 °C @ Press: 30 Torr
CAS Common Chemistry
Density
1.15 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 | 178.16 g/mol | CAS Common Chemistry |
| 178.15899999999996 g/mol | RDKit | |
| 178.064137052 g/mol | RDKit | |
| Density | 1.15 g/cm³ | CAS Common Chemistry |
| 1.1475 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 121-123 °C @ Press: 30 Torr | 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 |
| LogP | 0.4507 | RDKit |
| Molar Refractivity | 38.162000000000006 | RDKit |
