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Benzoic Acid, 3,5-Bis(Trifluoromethyl)-, Methyl Ester
CAS: 26107-80-2 | C10H6F6O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
26107-80-2
Molecular Formula:
C10H6F6O2
Molecular Mass:
272.14 g/mol
Names and Synonyms:
Benzoic Acid, 3,5-Bis(Trifluoromethyl)-, Methyl Ester
Benzoic acid, 3,5-bis(trifluoromethyl)-, methyl ester
Methyl 3,5-bistrifluoromethylbenzoate
3,5-Bis(trifluoromethyl)benzoic acid methyl ester
Identifiers:
SMILES:
COC(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChI:
InChI=1S/C10H6F6O2/c1-18-8(17)5-2-6(9(11,12)13)4-7(3-5)10(14,15)16/h2-4H,1H3
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 | 272.14 g/mol | CAS Common Chemistry |
| 272.14399999999995 g/mol | RDKit | |
| 272.027198752 g/mol | RDKit | |
| Canonical SMILES | O=C(OC)C=1C=C(C=C(C1)C(F)(F)F)C(F)(F)F | CAS Common Chemistry |
| InChI | InChI=1S/C10H6F6O2/c1-18-8(17)5-2-6(9(11,12)13)4-7(3-5)10(14,15)16/h2-4H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=LTYNBDAJUXZFHP-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Benzoic acid, 3,5-bis(trifluoromethyl)-, methyl ester | CAS Common Chemistry |
| Heavy Atom Count | 18 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | 3.5108000000000015 | RDKit |
| Molar Refractivity | 47.785500000000006 | RDKit |
