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Molecule
3-Methoxy-5-(Trifluoromethyl)Benzoic Acid
CAS: 53985-48-1 · C9H7F3O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 53985-48-1
- Molecular Formula
- C9H7F3O3
- Molecular Mass
- 220.15 g/mol
Identifiers
CAS Registry Number
53985-48-1
SMILES
COc1cc(C(=O)O)cc(C(F)(F)F)c1
InChI Key
VAQSHRZOMRFBCX-UHFFFAOYSA-N
InChI
InChI=1S/C9H7F3O3/c1-15-7-3-5(8(13)14)2-6(4-7)9(10,11)12/h2-4H,1H3,(H,13,14)
Names and Synonyms
- 3-Methoxy-5-(Trifluoromethyl)Benzoic Acid Synonym
- Benzoic acid, 3-methoxy-5-(trifluoromethyl)- Synonym
- 3-Methoxy-5-(trifluoromethyl)benzoic acid Synonym
- 3-Methoxy-5-trifluoromethylbenzoic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 220.15 g/mol | CAS Common Chemistry |
| 220.14599999999996 g/mol | RDKit | |
| 220.146 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C1=CC(OC)=CC(=C1)C(F)(F)F | CAS Common Chemistry |
| InChI | InChI=1S/C9H7F3O3/c1-15-7-3-5(8(13)14)2-6(4-7)9(10,11)12/h2-4H,1H3,(H,13,14) | CAS Common Chemistry |
| InChI Key | InChIKey=VAQSHRZOMRFBCX-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3-Methoxy-5-(trifluoromethyl)benzoic acid | CAS Common Chemistry |
| Heavy Atom Count | 15 | 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 | 2.4122000000000003 | RDKit |
| 2.4122 | RDKit | |
| Molar Refractivity | 44.95530000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2222 | RDKit |
| 0.22 | chempirical lib | |
| Exact Mass | 220.034728744 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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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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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 = 220.15 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H7F3O3.
