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Molecule
4-Fluoro-2-(Trifluoromethyl)Benzeneacetic Acid
CAS: 195447-80-4 · C9H6F4O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 195447-80-4
- Molecular Formula
- C9H6F4O2
- Molecular Mass
- 222.14 g/mol
Identifiers
CAS Registry Number
195447-80-4
SMILES
O=C(O)Cc1ccc(F)cc1C(F)(F)F
InChI Key
BMUFUJMVNODTAD-UHFFFAOYSA-N
InChI
InChI=1S/C9H6F4O2/c10-6-2-1-5(3-8(14)15)7(4-6)9(11,12)13/h1-2,4H,3H2,(H,14,15)
Names and Synonyms
- 4-Fluoro-2-(Trifluoromethyl)Benzeneacetic Acid Systematic Name
- Benzeneacetic acid, 4-fluoro-2-(trifluoromethyl)- Synonym
- 4-Fluoro-2-(trifluoromethyl)benzeneacetic acid Synonym
- 4-Fluoro-2-trifluoromethylphenylacetic acid Synonym
- (2-Trifluoromethyl-4-fluorophenyl)acetic acid Synonym
- 2-(4-Fluoro-2-(trifluoromethyl)phenyl)acetic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 222.14 g/mol | CAS Common Chemistry |
| 222.13699999999994 g/mol | RDKit | |
| 222.137 g/mol | RDKit | |
| Canonical SMILES | O=C(O)CC1=CC=C(F)C=C1C(F)(F)F | CAS Common Chemistry |
| InChI | InChI=1S/C9H6F4O2/c10-6-2-1-5(3-8(14)15)7(4-6)9(11,12)13/h1-2,4H,3H2,(H,14,15) | CAS Common Chemistry |
| InChI Key | InChIKey=BMUFUJMVNODTAD-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4-Fluoro-2-(trifluoromethyl)benzeneacetic acid | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 37.3 Ų | RDKit |
| LogP | 2.4716000000000005 | RDKit |
| 2.4716 | RDKit | |
| 2.71 | chempirical lib | |
| Molar Refractivity | 42.741800000000005 cm³/mol | RDKit |
| Formal Charge | 0 | chempirical lib |
| Ring Count | 1 | RDKit |
| Fraction Csp3 | 0.2222 | RDKit |
| 0.22 | chempirical lib | |
| Exact Mass | 222.030392312 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
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3
2
1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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140
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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 = 222.14 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H6F4O2.
