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Molecule
3-(Trifluoromethyl)Benzoic Acid
CAS: 454-92-2 · C8H5F3O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 454-92-2
- Molecular Formula
- C8H5F3O2
- Molecular Mass
- 190.12 g/mol
Identifiers
CAS Registry Number
454-92-2
SMILES
O=C(O)c1cccc(C(F)(F)F)c1
InChI Key
FQXQBFUUVCDIRK-UHFFFAOYSA-N
InChI
InChI=1S/C8H5F3O2/c9-8(10,11)6-3-1-2-5(4-6)7(12)13/h1-4H,(H,12,13)
Names and Synonyms
- 3-(Trifluoromethyl)Benzoic Acid Systematic Name
- Benzoic acid, 3-(trifluoromethyl)- Synonym
- m-Toluic acid, α,α,α-trifluoro- Synonym
- 3-(Trifluoromethyl)benzoic acid Synonym
- m-(Trifluoromethyl)benzoic acid Synonym
- α,α,α-Trifluoro-m-toluic acid Synonym
- NSC 43025 Synonym
- TFTA Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 190.12 g/mol | CAS Common Chemistry |
| 190.11999999999995 g/mol | RDKit | |
| Boiling Point | 238.5 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(O)C1=CC=CC(=C1)C(F)(F)F | CAS Common Chemistry |
| InChI | InChI=1S/C8H5F3O2/c9-8(10,11)6-3-1-2-5(4-6)7(12)13/h1-4H,(H,12,13) | CAS Common Chemistry |
| InChI Key | InChIKey=FQXQBFUUVCDIRK-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 105.5 °C | CAS Common Chemistry |
| Name | 3-(Trifluoromethyl)benzoic acid | CAS Common Chemistry |
| Heavy Atom Count | 13 | 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 | 2.4036 | RDKit |
| Molar Refractivity | 38.40330000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.125 | RDKit |
| 0.12 | chempirical lib | |
| Exact Mass | 190.02416406 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 = 190.12 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H5F3O2.
