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Benzoic Acid, 3-(Trifluoromethyl)-, Ethyl Ester
CAS: 76783-59-0 | C10H9F3O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
76783-59-0
Molecular Formula:
C10H9F3O2
Molecular Mass:
218.17 g/mol
Names and Synonyms:
Benzoic Acid, 3-(Trifluoromethyl)-, Ethyl Ester
Benzoic acid, 3-(trifluoromethyl)-, ethyl ester
Ethyl 3-(trifluoromethyl)benzoate
Ethyl m-(trifluoromethyl)benzoate
3-(Trifluoromethyl)benzoic acid ethyl ester
Identifiers:
SMILES:
CCOC(=O)c1cccc(C(F)(F)F)c1
InChI:
InChI=1S/C10H9F3O2/c1-2-15-9(14)7-4-3-5-8(6-7)10(11,12)13/h3-6H,2H2,1H3
Key Properties
Boiling Point
28-29 °C @ Press: 0.19 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 | 28-29 °C @ Press: 0.19 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(OCC)C1=CC=CC(=C1)C(F)(F)F | CAS Common Chemistry |
| InChI | InChI=1S/C10H9F3O2/c1-2-15-9(14)7-4-3-5-8(6-7)10(11,12)13/h3-6H,2H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=MHNBTKIAHHECCQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Benzoic acid, 3-(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 | 47.400500000000015 | RDKit |
