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4-Chloro-2-(Trifluoromethyl)Benzoic Acid
CAS: 142994-09-0 | C8H4ClF3O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
142994-09-0
Molecular Formula:
C8H4ClF3O2
Molecular Mass:
224.56 g/mol
Names and Synonyms:
4-Chloro-2-(Trifluoromethyl)Benzoic Acid
Benzoic acid, 4-chloro-2-(trifluoromethyl)-
4-Chloro-2-(trifluoromethyl)benzoic acid
Identifiers:
SMILES:
O=C(O)c1ccc(Cl)cc1C(F)(F)F
InChI:
InChI=1S/C8H4ClF3O2/c9-4-1-2-5(7(13)14)6(3-4)8(10,11)12/h1-3H,(H,13,14)
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 | 224.56 g/mol | CAS Common Chemistry |
| 224.56499999999994 g/mol | RDKit | |
| 223.985191708 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C1=CC=C(Cl)C=C1C(F)(F)F | CAS Common Chemistry |
| InChI | InChI=1S/C8H4ClF3O2/c9-4-1-2-5(7(13)14)6(3-4)8(10,11)12/h1-3H,(H,13,14) | CAS Common Chemistry |
| InChI Key | InChIKey=RKZXXMAQKMOZLK-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4-Chloro-2-(trifluoromethyl)benzoic acid | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 37.3 Ų | RDKit |
| LogP | 3.0570000000000004 | RDKit |
| Molar Refractivity | 43.4133 | RDKit |
