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Molecule
3,5-Bis(Trifluoromethyl)Phenylacetic Acid
CAS: 85068-33-3 · C10H6F6O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 85068-33-3
- Molecular Formula
- C10H6F6O2
- Molecular Mass
- 272.14 g/mol
Identifiers
CAS Registry Number
85068-33-3
SMILES
O=C(O)Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChI Key
PAWSKKHEEYTXSA-UHFFFAOYSA-N
InChI
InChI=1S/C10H6F6O2/c11-9(12,13)6-1-5(3-8(17)18)2-7(4-6)10(14,15)16/h1-2,4H,3H2,(H,17,18)
Names and Synonyms
- 3,5-Bis(Trifluoromethyl)Phenylacetic Acid Systematic Name
- Benzeneacetic acid, 3,5-bis(trifluoromethyl)- Synonym
- 3,5-Bis(trifluoromethyl)benzeneacetic acid Synonym
- 3,5-Bis(trifluoromethyl)phenylacetic acid Synonym
- 2-(3,5-Ditrifluoromethylphenyl)acetic acid Synonym
- 2-(3,5-Bis(trifluoromethyl)phenyl)acetic acid Synonym
- 2-[3,5-Bis(trifluoromethyl)phenyl]acetic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 272.14 g/mol | CAS Common Chemistry |
| 272.14399999999995 g/mol | RDKit | |
| 272.144 g/mol | RDKit | |
| Canonical SMILES | O=C(O)CC=1C=C(C=C(C1)C(F)(F)F)C(F)(F)F | CAS Common Chemistry |
| InChI | InChI=1S/C10H6F6O2/c11-9(12,13)6-1-5(3-8(17)18)2-7(4-6)10(14,15)16/h1-2,4H,3H2,(H,17,18) | CAS Common Chemistry |
| InChI Key | InChIKey=PAWSKKHEEYTXSA-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3,5-Bis(trifluoromethyl)phenylacetic acid | CAS Common Chemistry |
| Heavy Atom Count | 18 | 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 | 3.351300000000001 | RDKit |
| 3.3513 | RDKit | |
| 3.68 | chempirical lib | |
| Molar Refractivity | 47.7858 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3 | RDKit |
| Exact Mass | 272.027198752 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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140
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20
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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 = 272.14 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H6F6O2.
