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Molecule
Ethyl 2,3,4,5,6-Pentafluorobenzoate
CAS: 4522-93-4 · C9H5F5O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 4522-93-4
- Molecular Formula
- C9H5F5O2
- Molecular Mass
- 240.13 g/mol
Identifiers
CAS Registry Number
4522-93-4
SMILES
CCOC(=O)c1c(F)c(F)c(F)c(F)c1F
InChI Key
DFUDMSIRGGTHGI-UHFFFAOYSA-N
InChI
InChI=1S/C9H5F5O2/c1-2-16-9(15)3-4(10)6(12)8(14)7(13)5(3)11/h2H2,1H3
Names and Synonyms
- Ethyl 2,3,4,5,6-Pentafluorobenzoate Systematic Name
- Benzoic acid, 2,3,4,5,6-pentafluoro-, ethyl ester Synonym
- Benzoic acid, pentafluoro-, ethyl ester Synonym
- Ethyl 2,3,4,5,6-pentafluorobenzoate Synonym
- Ethyl pentafluorobenzoate Synonym
- (Ethoxycarbonyl)pentafluorobenzene Synonym
- Pentafluorobenzoic acid ethyl ester Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 240.13 g/mol | CAS Common Chemistry |
| 240.12699999999995 g/mol | RDKit | |
| 240.127 g/mol | RDKit | |
| Canonical SMILES | O=C(OCC)C=1C(F)=C(F)C(F)=C(F)C1F | CAS Common Chemistry |
| InChI | InChI=1S/C9H5F5O2/c1-2-16-9(15)3-4(10)6(12)8(14)7(13)5(3)11/h2H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=DFUDMSIRGGTHGI-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Ethyl 2,3,4,5,6-pentafluorobenzoate | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | 2.5588000000000006 | RDKit |
| 2.5588 | RDKit | |
| Molar Refractivity | 42.18850000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2222 | RDKit |
| 0.22 | chempirical lib | |
| Exact Mass | 240.0209705 g/mol | RDKit |
| Boiling Point | 63 °C @ 5 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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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 = 240.13 g/mol. Edit any field — others recompute live.
