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Molecule
Benzoic Acid, 3,5-Bis(Trifluoromethyl)-, Methyl Ester
CAS: 26107-80-2 · C10H6F6O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 26107-80-2
- Molecular Formula
- C10H6F6O2
- Molecular Mass
- 272.14 g/mol
Identifiers
CAS Registry Number
26107-80-2
SMILES
COC(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChI Key
LTYNBDAJUXZFHP-UHFFFAOYSA-N
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
Names and Synonyms
- Benzoic Acid, 3,5-Bis(Trifluoromethyl)-, Methyl Ester Synonym
- Benzoic acid, 3,5-bis(trifluoromethyl)-, methyl ester Synonym
- Methyl 3,5-bistrifluoromethylbenzoate Synonym
- 3,5-Bis(trifluoromethyl)benzoic acid methyl ester Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 272.14 g/mol | CAS Common Chemistry |
| 272.14399999999995 g/mol | RDKit | |
| 272.144 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 |
| 3.5108 | RDKit | |
| 3.68 | chempirical lib | |
| Molar Refractivity | 47.785500000000006 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3 | RDKit |
| Exact Mass | 272.027198752 g/mol | RDKit |
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 = 272.14 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H6F6O2.
