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Molecule
2-Hydroxy-4-(Trifluoromethyl)Benzoic Acid
CAS: 328-90-5 · C8H5F3O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 328-90-5
- Molecular Formula
- C8H5F3O3
- Molecular Mass
- 206.12 g/mol
Identifiers
CAS Registry Number
328-90-5
SMILES
O=C(O)c1ccc(C(F)(F)F)cc1O
InChI Key
XMLFPUBZFSJWCN-UHFFFAOYSA-N
InChI
InChI=1S/C8H5F3O3/c9-8(10,11)4-1-2-5(7(13)14)6(12)3-4/h1-3,12H,(H,13,14)
Names and Synonyms
- 2-Hydroxy-4-(Trifluoromethyl)Benzoic Acid Systematic Name
- Benzoic acid, 2-hydroxy-4-(trifluoromethyl)- Synonym
- 2,4-Cresotic acid, α,α,α-trifluoro- Synonym
- 2-Hydroxy-4-(trifluoromethyl)benzoic acid Synonym
- 4-(Trifluoromethyl)salicylic acid Synonym
- 4-Trifluoromethyl-2-hydroxybenzoic acid Synonym
- p-(Trifluoromethyl)salicylic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 206.12 g/mol | CAS Common Chemistry |
| 206.11899999999997 g/mol | RDKit | |
| 206.119 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C1=CC=C(C=C1O)C(F)(F)F | CAS Common Chemistry |
| InChI | InChI=1S/C8H5F3O3/c9-8(10,11)4-1-2-5(7(13)14)6(12)3-4/h1-3,12H,(H,13,14) | CAS Common Chemistry |
| InChI Key | InChIKey=XMLFPUBZFSJWCN-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 178 °C | CAS Common Chemistry |
| Name | 2-Hydroxy-4-(trifluoromethyl)benzoic acid | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 57.53 Ų | RDKit |
| LogP | 2.109200000000001 | RDKit |
| 2.1092 | RDKit | |
| Molar Refractivity | 40.06810000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.125 | RDKit |
| 0.12 | chempirical lib | |
| Exact Mass | 206.01907868 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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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 = 206.12 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H5F3O3.
