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Molecule
4-Chloro-2-(Trifluoromethyl)Benzoic Acid
CAS: 142994-09-0 · C8H4ClF3O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 142994-09-0
- Molecular Formula
- C8H4ClF3O2
- Molecular Mass
- 224.56 g/mol
Identifiers
CAS Registry Number
142994-09-0
SMILES
O=C(O)c1ccc(Cl)cc1C(F)(F)F
InChI Key
RKZXXMAQKMOZLK-UHFFFAOYSA-N
InChI
InChI=1S/C8H4ClF3O2/c9-4-1-2-5(7(13)14)6(3-4)8(10,11)12/h1-3H,(H,13,14)
Names and Synonyms
- 4-Chloro-2-(Trifluoromethyl)Benzoic Acid Systematic Name
- Benzoic acid, 4-chloro-2-(trifluoromethyl)- Synonym
- 4-Chloro-2-(trifluoromethyl)benzoic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 224.56 g/mol | CAS Common Chemistry |
| 224.56499999999994 g/mol | RDKit | |
| 224.565 g/mol | RDKit | |
| 224.562 g/mol | chempirical lib | |
| 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 |
| 3.057 | RDKit | |
| Molar Refractivity | 43.4133 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.125 | RDKit |
| 0.12 | chempirical lib | |
| Exact Mass | 223.985191708 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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200 ppm
180
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 224.56 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H4ClF3O2.
