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Molecule
2-Fluoro-4-(Trifluoromethyl)Benzoic Acid
CAS: 115029-24-8 · C8H4F4O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 115029-24-8
- Molecular Formula
- C8H4F4O2
- Molecular Mass
- 208.11 g/mol
Identifiers
CAS Registry Number
115029-24-8
SMILES
O=C(O)c1ccc(C(F)(F)F)cc1F
InChI Key
OCIYTBZXTFPSPI-UHFFFAOYSA-N
InChI
InChI=1S/C8H4F4O2/c9-6-3-4(8(10,11)12)1-2-5(6)7(13)14/h1-3H,(H,13,14)
Names and Synonyms
- 2-Fluoro-4-(Trifluoromethyl)Benzoic Acid Synonym
- Benzoic acid, 2-fluoro-4-(trifluoromethyl)- Synonym
- 2-Fluoro-4-(trifluoromethyl)benzoic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 208.11 g/mol | CAS Common Chemistry |
| 208.10999999999996 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C1=CC=C(C=C1F)C(F)(F)F | CAS Common Chemistry |
| InChI | InChI=1S/C8H4F4O2/c9-6-3-4(8(10,11)12)1-2-5(6)7(13)14/h1-3H,(H,13,14) | CAS Common Chemistry |
| InChI Key | InChIKey=OCIYTBZXTFPSPI-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 160 °C | CAS Common Chemistry |
| Name | 2-Fluoro-4-(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 | 2.542700000000001 | RDKit |
| 2.5427 | RDKit | |
| 2.32 | chempirical lib | |
| Molar Refractivity | 38.36130000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.125 | RDKit |
| 0.12 | chempirical lib | |
| Exact Mass | 208.014742248 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
160
140
120
100
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40
20
0 ppm
| 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 = 208.11 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H4F4O2.
