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Molecule
5-(4-Chlorophenyl)-2-(Trifluoromethyl)-3-Furancarboxylic Acid
CAS: 175276-60-5 · C12H6ClF3O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 175276-60-5
- Molecular Formula
- C12H6ClF3O3
- Molecular Mass
- 290.62 g/mol
Identifiers
CAS Registry Number
175276-60-5
SMILES
O=C(O)c1cc(-c2ccc(Cl)cc2)oc1C(F)(F)F
InChI Key
BQUIEVOFWHVZAW-UHFFFAOYSA-N
InChI
InChI=1S/C12H6ClF3O3/c13-7-3-1-6(2-4-7)9-5-8(11(17)18)10(19-9)12(14,15)16/h1-5H,(H,17,18)
Names and Synonyms
- 5-(4-Chlorophenyl)-2-(Trifluoromethyl)-3-Furancarboxylic Acid Synonym
- 3-Furancarboxylic acid, 5-(4-chlorophenyl)-2-(trifluoromethyl)- Synonym
- 5-(4-Chlorophenyl)-2-(trifluoromethyl)-3-furancarboxylic acid Synonym
- 5-(4-Chlorophenyl)-2-trifluoromethylfuran-3-carboxylic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 290.62 g/mol | CAS Common Chemistry |
| 290.62399999999997 g/mol | RDKit | |
| 290.624 g/mol | RDKit | |
| 291.629 g/mol | chempirical lib | |
| Canonical SMILES | O=C(O)C=1C=C(OC1C(F)(F)F)C=2C=CC(Cl)=CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C12H6ClF3O3/c13-7-3-1-6(2-4-7)9-5-8(11(17)18)10(19-9)12(14,15)16/h1-5H,(H,17,18) | CAS Common Chemistry |
| InChI Key | InChIKey=BQUIEVOFWHVZAW-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 5-(4-Chlorophenyl)-2-(trifluoromethyl)-3-furancarboxylic acid | CAS Common Chemistry |
| Heavy Atom Count | 19 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 50.44 Ų | RDKit |
| 46.53 Ų | chempirical lib | |
| LogP | 4.317000000000001 | RDKit |
| 4.317 | RDKit | |
| Molar Refractivity | 61.115300000000005 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0833 | RDKit |
| Exact Mass | 289.99575639200003 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
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 = 290.62 g/mol. Edit any field — others recompute live.
