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Molecule
2,4,5-Trifluoro-3-Methoxybenzoic Acid
CAS: 112811-65-1 · C8H5F3O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 112811-65-1
- Molecular Formula
- C8H5F3O3
- Molecular Mass
- 206.12 g/mol
Identifiers
CAS Registry Number
112811-65-1
SMILES
COc1c(F)c(F)cc(C(=O)O)c1F
InChI Key
YVJHZWWMKFQKDC-UHFFFAOYSA-N
InChI
InChI=1S/C8H5F3O3/c1-14-7-5(10)3(8(12)13)2-4(9)6(7)11/h2H,1H3,(H,12,13)
Names and Synonyms
- 2,4,5-Trifluoro-3-Methoxybenzoic Acid Systematic Name
- Benzoic acid, 2,4,5-trifluoro-3-methoxy- Synonym
- 2,4,5-Trifluoro-3-methoxybenzoic acid Synonym
- 3-Methoxy-2,4,5-trifluorobenzoic 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(F)=C(F)C(OC)=C1F | CAS Common Chemistry |
| InChI | InChI=1S/C8H5F3O3/c1-14-7-5(10)3(8(12)13)2-4(9)6(7)11/h2H,1H3,(H,12,13) | CAS Common Chemistry |
| InChI Key | InChIKey=YVJHZWWMKFQKDC-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2,4,5-Trifluoro-3-methoxybenzoic acid | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 46.53 Ų | RDKit |
| LogP | 1.8107000000000002 | RDKit |
| 1.8107 | RDKit | |
| 1.75 | chempirical lib | |
| Molar Refractivity | 39.8273 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...
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 = 206.12 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H5F3O3.
