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Molecule
1,4-Diethyl 2,2,3,3-tetrafluorobutanedioate
CAS: 377-71-9 · C8H10F4O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 377-71-9
- Molecular Formula
- C8H10F4O4
- Molecular Mass
- 246.16 g/mol
Identifiers
CAS Registry Number
377-71-9
SMILES
CCOC(=O)C(F)(F)C(F)(F)C(=O)OCC
InChI Key
BLZSSBPZHBFNBN-UHFFFAOYSA-N
InChI
InChI=1S/C8H10F4O4/c1-3-15-5(13)7(9,10)8(11,12)6(14)16-4-2/h3-4H2,1-2H3
Names and Synonyms
- 1,4-Diethyl 2,2,3,3-tetrafluorobutanedioate Synonym
- 1,4-Diethyl 2,2,3,3-Tetrafluorobutanedioate Synonym
- Butanedioic acid, 2,2,3,3-tetrafluoro-, 1,4-diethyl ester Synonym
- Succinic acid, tetrafluoro-, diethyl ester Synonym
- Butanedioic acid, tetrafluoro-, diethyl ester Synonym
- Diethyl tetrafluorosuccinate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 246.16 g/mol | CAS Common Chemistry |
| 246.15599999999995 g/mol | RDKit | |
| 246.156 g/mol | RDKit | |
| Density | 1.26 g/cm³ | CAS Common Chemistry |
| 1.264 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Canonical SMILES | O=C(OCC)C(F)(F)C(F)(F)C(=O)OCC | CAS Common Chemistry |
| InChI | InChI=1S/C8H10F4O4/c1-3-15-5(13)7(9,10)8(11,12)6(14)16-4-2/h3-4H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=BLZSSBPZHBFNBN-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1,4-Diethyl 2,2,3,3-tetrafluorobutanedioate | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 52.60000000000001 Ų | RDKit |
| 52.6 Ų | RDKit | |
| LogP | 1.3832 | RDKit |
| Molar Refractivity | 43.16000000000002 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.75 | RDKit |
| Exact Mass | 246.05152168 g/mol | RDKit |
| Boiling Point | 89 °C @ 15 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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| Shift (ppm) | DEPT | Assignment |
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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 = 246.16 g/mol; density = 1.260 g/mL. Edit any field — others recompute live.
