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Molecule
2,3,6-Trifluorophenylacetic Acid
CAS: 114152-23-7 · C8H5F3O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 114152-23-7
- Molecular Formula
- C8H5F3O2
- Molecular Mass
- 190.12 g/mol
Identifiers
CAS Registry Number
114152-23-7
SMILES
O=C(O)Cc1c(F)ccc(F)c1F
InChI Key
QRAZASHLGLHKEB-UHFFFAOYSA-N
InChI
InChI=1S/C8H5F3O2/c9-5-1-2-6(10)8(11)4(5)3-7(12)13/h1-2H,3H2,(H,12,13)
Names and Synonyms
- 2,3,6-Trifluorophenylacetic Acid Synonym
- Benzeneacetic acid, 2,3,6-trifluoro- Synonym
- 2-(2,3,6-Trifluorophenyl)acetic acid Synonym
- 2,3,6-Trifluorobenzeneacetic acid Synonym
- 2,3,6-Trifluorophenylacetic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 190.12 g/mol | CAS Common Chemistry |
| 190.11999999999998 g/mol | RDKit | |
| Canonical SMILES | O=C(O)CC=1C(F)=CC=C(F)C1F | CAS Common Chemistry |
| InChI | InChI=1S/C8H5F3O2/c9-5-1-2-6(10)8(11)4(5)3-7(12)13/h1-2H,3H2,(H,12,13) | CAS Common Chemistry |
| InChI Key | InChIKey=QRAZASHLGLHKEB-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2,3,6-Trifluorophenylacetic acid | CAS Common Chemistry |
| Heavy Atom Count | 13 | 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 | 1.731 | RDKit |
| Molar Refractivity | 37.65580000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.125 | RDKit |
| 0.12 | chempirical lib | |
| Exact Mass | 190.02416406 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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120
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40
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 = 190.12 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H5F3O2.
