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Molecule
2-Chloro-5-(Trifluoromethyl)Benzoic Acid
CAS: 657-06-7 · C8H4ClF3O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 657-06-7
- Molecular Formula
- C8H4ClF3O2
- Molecular Mass
- 224.56 g/mol
Identifiers
CAS Registry Number
657-06-7
SMILES
O=C(O)c1cc(C(F)(F)F)ccc1Cl
InChI Key
WLXRKCGYQAKHSJ-UHFFFAOYSA-N
InChI
InChI=1S/C8H4ClF3O2/c9-6-2-1-4(8(10,11)12)3-5(6)7(13)14/h1-3H,(H,13,14)
Names and Synonyms
- 2-Chloro-5-(Trifluoromethyl)Benzoic Acid Synonym
- Benzoic acid, 2-chloro-5-(trifluoromethyl)- Synonym
- m-Toluic acid, 6-chloro-α,α,α-trifluoro- Synonym
- 2-Chloro-5-(trifluoromethyl)benzoic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 224.56 g/mol | CAS Common Chemistry |
| 224.565 g/mol | RDKit | |
| 224.562 g/mol | chempirical lib | |
| Canonical SMILES | O=C(O)C1=CC(=CC=C1Cl)C(F)(F)F | CAS Common Chemistry |
| InChI | InChI=1S/C8H4ClF3O2/c9-6-2-1-4(8(10,11)12)3-5(6)7(13)14/h1-3H,(H,13,14) | CAS Common Chemistry |
| InChI Key | InChIKey=WLXRKCGYQAKHSJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 92.5-93.5 °C @ Solvent: Hexane | CAS Common Chemistry |
| Name | 2-Chloro-5-(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 | 43.41330000000001 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.
