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Molecule
Benzoic Acid, 4-(Trifluoromethyl)-, Ethyl Ester
CAS: 583-02-8 · C10H9F3O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 583-02-8
- Molecular Formula
- C10H9F3O2
- Molecular Mass
- 218.17 g/mol
Identifiers
CAS Registry Number
583-02-8
SMILES
CCOC(=O)c1ccc(C(F)(F)F)cc1
InChI Key
ZQDADDSPMCHZPX-UHFFFAOYSA-N
InChI
InChI=1S/C10H9F3O2/c1-2-15-9(14)7-3-5-8(6-4-7)10(11,12)13/h3-6H,2H2,1H3
Names and Synonyms
- Benzoic Acid, 4-(Trifluoromethyl)-, Ethyl Ester Systematic Name
- Benzoic acid, 4-(trifluoromethyl)-, ethyl ester Synonym
- p-Toluic acid, α,α,α-trifluoro-, ethyl ester Synonym
- Ethyl 4-trifluoromethylbenzoate Synonym
- Ethyl p-trifluoromethylbenzoate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 218.17 g/mol | CAS Common Chemistry |
| 218.17399999999995 g/mol | RDKit | |
| 218.174 g/mol | RDKit | |
| Canonical SMILES | O=C(OCC)C1=CC=C(C=C1)C(F)(F)F | CAS Common Chemistry |
| InChI | InChI=1S/C10H9F3O2/c1-2-15-9(14)7-3-5-8(6-4-7)10(11,12)13/h3-6H,2H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=ZQDADDSPMCHZPX-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Benzoic acid, 4-(trifluoromethyl)-, 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 | 2.882100000000001 | RDKit |
| 2.8821 | RDKit | |
| 2.82 | chempirical lib | |
| Molar Refractivity | 47.40050000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3 | RDKit |
| Exact Mass | 218.055464188 g/mol | RDKit |
| Boiling Point | 80-80.5 °C @ 5.5 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 218.17 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H9F3O2.
