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Molecule
Benzoic Acid, 2,3,4,5-Tetrafluoro-, Ethyl Ester
CAS: 122894-73-9 · C9H6F4O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 122894-73-9
- Molecular Formula
- C9H6F4O2
- Molecular Mass
- 222.14 g/mol
Identifiers
CAS Registry Number
122894-73-9
SMILES
CCOC(=O)c1cc(F)c(F)c(F)c1F
InChI Key
SBHMXBYMQZRRLC-UHFFFAOYSA-N
InChI
InChI=1S/C9H6F4O2/c1-2-15-9(14)4-3-5(10)7(12)8(13)6(4)11/h3H,2H2,1H3
Names and Synonyms
- Benzoic Acid, 2,3,4,5-Tetrafluoro-, Ethyl Ester Synonym
- Benzoic acid, 2,3,4,5-tetrafluoro-, ethyl ester Synonym
- Ethyl 2,3,4,5-tetrafluorobenzoate Synonym
- 2,3,4,5-Tetrafluorobenzoic acid ethyl ester Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 222.14 g/mol | CAS Common Chemistry |
| 222.13699999999994 g/mol | RDKit | |
| 222.137 g/mol | RDKit | |
| Canonical SMILES | O=C(OCC)C1=CC(F)=C(F)C(F)=C1F | CAS Common Chemistry |
| InChI | InChI=1S/C9H6F4O2/c1-2-15-9(14)4-3-5(10)7(12)8(13)6(4)11/h3H,2H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=SBHMXBYMQZRRLC-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Benzoic acid, 2,3,4,5-tetrafluoro-, ethyl ester | CAS Common Chemistry |
| Heavy Atom Count | 15 | 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 | 2.4197000000000006 | RDKit |
| 2.4197 | RDKit | |
| Molar Refractivity | 42.23050000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2222 | RDKit |
| 0.22 | chempirical lib | |
| Exact Mass | 222.030392312 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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140
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20
0 ppm
| 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 = 222.14 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H6F4O2.
