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Ethyl 2,3,4,5,6-Pentafluorobenzoate
CAS: 4522-93-4 | C9H5F5O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
4522-93-4
Molecular Formula:
C9H5F5O2
Molecular Mass:
240.13 g/mol
Names and Synonyms:
Ethyl 2,3,4,5,6-Pentafluorobenzoate
Benzoic acid, 2,3,4,5,6-pentafluoro-, ethyl ester
Benzoic acid, pentafluoro-, ethyl ester
Ethyl 2,3,4,5,6-pentafluorobenzoate
Ethyl pentafluorobenzoate
(Ethoxycarbonyl)pentafluorobenzene
Pentafluorobenzoic acid ethyl ester
Identifiers:
SMILES:
CCOC(=O)c1c(F)c(F)c(F)c(F)c1F
InChI:
InChI=1S/C9H5F5O2/c1-2-16-9(15)3-4(10)6(12)8(14)7(13)5(3)11/h2H2,1H3
Key Properties
Boiling Point
63 °C @ Press: 5 Torr
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 | 240.13 g/mol | CAS Common Chemistry |
| 240.12699999999995 g/mol | RDKit | |
| 240.0209705 g/mol | RDKit | |
| Boiling Point | 63 °C @ Press: 5 Torr | CAS Common Chemistry |
| 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 |
| Molar Refractivity | 42.18850000000001 | RDKit |
