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4′-(Trifluoromethyl)[1,1′-Biphenyl]-2-Carboxylic Acid
CAS: 84392-17-6 | C14H9F3O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
84392-17-6
Molecular Formula:
C14H9F3O2
Molecular Mass:
266.22 g/mol
Names and Synonyms:
4′-(Trifluoromethyl)[1,1′-Biphenyl]-2-Carboxylic Acid
[1,1′-Biphenyl]-2-carboxylic acid, 4′-(trifluoromethyl)-
4′-(Trifluoromethyl)[1,1′-biphenyl]-2-carboxylic acid
4′-(Trifluoromethyl)-2-biphenylcarboxylic acid
Xenalipin
BW 207U
2-(4-Trifluoromethylphenyl)benzoic acid
Identifiers:
SMILES:
O=C(O)c1ccccc1-c1ccc(C(F)(F)F)cc1
InChI:
InChI=1S/C14H9F3O2/c15-14(16,17)10-7-5-9(6-8-10)11-3-1-2-4-12(11)13(18)19/h1-8H,(H,18,19)
Key Properties
Melting Point
170 °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 | 266.22 g/mol | CAS Common Chemistry |
| 266.21799999999996 g/mol | RDKit | |
| 266.05546418800003 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C=1C=CC=CC1C=2C=CC(=CC2)C(F)(F)F | CAS Common Chemistry |
| InChI | InChI=1S/C14H9F3O2/c15-14(16,17)10-7-5-9(6-8-10)11-3-1-2-4-12(11)13(18)19/h1-8H,(H,18,19) | CAS Common Chemistry |
| InChI Key | InChIKey=IQOMYCGTGFGDFN-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 170 °C | CAS Common Chemistry |
| Name | 4′-(Trifluoromethyl)[1,1′-biphenyl]-2-carboxylic acid | CAS Common Chemistry |
| Heavy Atom Count | 19 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 37.3 Ų | RDKit |
| LogP | 4.0706000000000016 | RDKit |
| Molar Refractivity | 63.839300000000016 | RDKit |
