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3,5-Bis(Trifluoromethyl)Phenylacetic Acid
CAS: 85068-33-3 | C10H6F6O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
85068-33-3
Molecular Formula:
C10H6F6O2
Molecular Mass:
272.14 g/mol
Names and Synonyms:
3,5-Bis(Trifluoromethyl)Phenylacetic Acid
Benzeneacetic acid, 3,5-bis(trifluoromethyl)-
3,5-Bis(trifluoromethyl)benzeneacetic acid
3,5-Bis(trifluoromethyl)phenylacetic acid
2-(3,5-Ditrifluoromethylphenyl)acetic acid
2-(3,5-Bis(trifluoromethyl)phenyl)acetic acid
2-[3,5-Bis(trifluoromethyl)phenyl]acetic acid
Identifiers:
SMILES:
O=C(O)Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChI:
InChI=1S/C10H6F6O2/c11-9(12,13)6-1-5(3-8(17)18)2-7(4-6)10(14,15)16/h1-2,4H,3H2,(H,17,18)
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(O)CC=1C=C(C=C(C1)C(F)(F)F)C(F)(F)F | CAS Common Chemistry |
| InChI | InChI=1S/C10H6F6O2/c11-9(12,13)6-1-5(3-8(17)18)2-7(4-6)10(14,15)16/h1-2,4H,3H2,(H,17,18) | CAS Common Chemistry |
| InChI Key | InChIKey=PAWSKKHEEYTXSA-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3,5-Bis(trifluoromethyl)phenylacetic acid | CAS Common Chemistry |
| Heavy Atom Count | 18 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 37.3 Ų | RDKit |
| LogP | 3.351300000000001 | RDKit |
| Molar Refractivity | 47.7858 | RDKit |
