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Molecule
2-(Trifluoromethoxy)Benzeneacetic Acid
CAS: 220239-67-8 · C9H7F3O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 220239-67-8
- Molecular Formula
- C9H7F3O3
- Molecular Mass
- 220.15 g/mol
Identifiers
CAS Registry Number
220239-67-8
SMILES
O=C(O)Cc1ccccc1OC(F)(F)F
InChI Key
QFLBBLZROQPTAI-UHFFFAOYSA-N
InChI
InChI=1S/C9H7F3O3/c10-9(11,12)15-7-4-2-1-3-6(7)5-8(13)14/h1-4H,5H2,(H,13,14)
Names and Synonyms
- 2-(Trifluoromethoxy)Benzeneacetic Acid Systematic Name
- Benzeneacetic acid, 2-(trifluoromethoxy)- Synonym
- 2-(Trifluoromethoxy)benzeneacetic acid Synonym
- (2-Trifluoromethoxyphenyl)acetic acid Synonym
- o-(Trifluoromethoxy)phenylacetic acid Synonym
- 2-[2-(Trifluoromethoxy)phenyl]acetic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 220.15 g/mol | CAS Common Chemistry |
| 220.14599999999993 g/mol | RDKit | |
| 220.146 g/mol | RDKit | |
| Canonical SMILES | O=C(O)CC=1C=CC=CC1OC(F)(F)F | CAS Common Chemistry |
| InChI | InChI=1S/C9H7F3O3/c10-9(11,12)15-7-4-2-1-3-6(7)5-8(13)14/h1-4H,5H2,(H,13,14) | CAS Common Chemistry |
| InChI Key | InChIKey=QFLBBLZROQPTAI-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-(Trifluoromethoxy)benzeneacetic acid | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 46.53 Ų | RDKit |
| LogP | 2.2123 | RDKit |
| 2.14 | chempirical lib | |
| Molar Refractivity | 44.464800000000004 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
9
8
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
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40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
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.
