Back to Search
2,3,6-Trifluorophenylacetic Acid
CAS: 114152-23-7 | C8H5F3O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
114152-23-7
Molecular Formula:
C8H5F3O2
Molecular Mass:
190.12 g/mol
Names and Synonyms:
2,3,6-Trifluorophenylacetic Acid
Benzeneacetic acid, 2,3,6-trifluoro-
2-(2,3,6-Trifluorophenyl)acetic acid
2,3,6-Trifluorobenzeneacetic acid
2,3,6-Trifluorophenylacetic acid
Identifiers:
SMILES:
O=C(O)Cc1c(F)ccc(F)c1F
InChI:
InChI=1S/C8H5F3O2/c9-5-1-2-6(10)8(11)4(5)3-7(12)13/h1-2H,3H2,(H,12,13)
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 | 190.12 g/mol | CAS Common Chemistry |
| 190.11999999999998 g/mol | RDKit | |
| 190.02416406 g/mol | RDKit | |
| Canonical SMILES | O=C(O)CC=1C(F)=CC=C(F)C1F | CAS Common Chemistry |
| InChI | InChI=1S/C8H5F3O2/c9-5-1-2-6(10)8(11)4(5)3-7(12)13/h1-2H,3H2,(H,12,13) | CAS Common Chemistry |
| InChI Key | InChIKey=QRAZASHLGLHKEB-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2,3,6-Trifluorophenylacetic acid | CAS Common Chemistry |
| Heavy Atom Count | 13 | 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 | 1.731 | RDKit |
| Molar Refractivity | 37.65580000000001 | RDKit |
