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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
Names and Synonyms:
Benzoic Acid, 4-(Trifluoromethyl)-, Ethyl Ester
Benzoic acid, 4-(trifluoromethyl)-, ethyl ester
p-Toluic acid, α,α,α-trifluoro-, ethyl ester
Ethyl 4-trifluoromethylbenzoate
Ethyl p-trifluoromethylbenzoate
Identifiers:
SMILES:
CCOC(=O)c1ccc(C(F)(F)F)cc1
InChI:
InChI=1S/C10H9F3O2/c1-2-15-9(14)7-3-5-8(6-4-7)10(11,12)13/h3-6H,2H2,1H3
Key Properties
Boiling Point
80-80.5 °C @ Press: 5.5 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 | 218.17 g/mol | CAS Common Chemistry |
| 218.17399999999995 g/mol | RDKit | |
| 218.055464188 g/mol | RDKit | |
| Boiling Point | 80-80.5 °C @ Press: 5.5 Torr | CAS Common Chemistry |
| 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 |
| Molar Refractivity | 47.40050000000002 | RDKit |
