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2,5-Bis(2,2,2-Trifluoroethoxy)Benzoic Acid
CAS: 35480-52-5 | C11H8F6O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
35480-52-5
Molecular Formula:
C11H8F6O4
Molecular Mass:
318.17 g/mol
Names and Synonyms:
2,5-Bis(2,2,2-Trifluoroethoxy)Benzoic Acid
Benzoic acid, 2,5-bis(2,2,2-trifluoroethoxy)-
2,5-Bis(2,2,2-trifluoroethoxy)benzoic acid
Identifiers:
SMILES:
O=C(O)c1cc(OCC(F)(F)F)ccc1OCC(F)(F)F
InChI:
InChI=1S/C11H8F6O4/c12-10(13,14)4-20-6-1-2-8(7(3-6)9(18)19)21-5-11(15,16)17/h1-3H,4-5H2,(H,18,19)
Key Properties
Melting Point
120-122 °C
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 | 318.17 g/mol | CAS Common Chemistry |
| 318.1689999999999 g/mol | RDKit | |
| 318.032678056 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C1=CC(OCC(F)(F)F)=CC=C1OCC(F)(F)F | CAS Common Chemistry |
| InChI | InChI=1S/C11H8F6O4/c12-10(13,14)4-20-6-1-2-8(7(3-6)9(18)19)21-5-11(15,16)17/h1-3H,4-5H2,(H,18,19) | CAS Common Chemistry |
| InChI Key | InChIKey=YPGYLCZBZKRYQJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 120-122 °C | CAS Common Chemistry |
| Name | 2,5-Bis(2,2,2-trifluoroethoxy)benzoic acid | CAS Common Chemistry |
| Heavy Atom Count | 21 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 55.760000000000005 Ų | RDKit |
| LogP | 3.2670000000000012 | RDKit |
| Molar Refractivity | 56.50130000000001 | RDKit |
