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Molecule
4,4,4-Trifluoro-1-(2-Furanyl)-1,3-Butanedione
CAS: 326-90-9 · C8H5F3O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 326-90-9
- Molecular Formula
- C8H5F3O3
- Molecular Mass
- 206.12 g/mol
Identifiers
CAS Registry Number
326-90-9
SMILES
O=C(CC(=O)C(F)(F)F)c1ccco1
InChI Key
OWLPCALGCHDBCN-UHFFFAOYSA-N
InChI
InChI=1S/C8H5F3O3/c9-8(10,11)7(13)4-5(12)6-2-1-3-14-6/h1-3H,4H2
Names and Synonyms
- 4,4,4-Trifluoro-1-(2-Furanyl)-1,3-Butanedione Systematic Name
- 1,3-Butanedione, 4,4,4-trifluoro-1-(2-furanyl)- Synonym
- 1,3-Butanedione, 4,4,4-trifluoro-1-(2-furyl)- Synonym
- 4,4,4-Trifluoro-1-(2-furanyl)-1,3-butanedione Synonym
- 4,4,4-Trifluoro-1-(2-furyl)-1,3-butanedione Synonym
- 2-Furoyltrifluoroacetone Synonym
- 1,1,1-Trifluoro-4-(2′-furyl)butane-2,4-dione Synonym
- 1-(2-Furoyl)-3,3,3-trifluoroacetone Synonym
- NSC 405707 Synonym
- NSC 405708 Synonym
- NSC 405709 Synonym
- NSC 405711 Synonym
- NSC 405712 Synonym
- NSC 55431 Synonym
- NSC 55432 Synonym
- NSC 9186 Synonym
- 2-(1,3-Dioxo-4,4,4-trifluorobutyl)furan Synonym
- 1,1,1-Trifluoro-4-(2-furyl)butane-2,4-dione Synonym
- 1-(Furan-2-yl)-4,4,4-trifluoro-1,3-butanedione Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 206.12 g/mol | CAS Common Chemistry |
| 206.119 g/mol | RDKit | |
| Canonical SMILES | O=C(C=1OC=CC1)CC(=O)C(F)(F)F | CAS Common Chemistry |
| InChI | InChI=1S/C8H5F3O3/c9-8(10,11)7(13)4-5(12)6-2-1-3-14-6/h1-3H,4H2 | CAS Common Chemistry |
| InChI Key | InChIKey=OWLPCALGCHDBCN-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4,4,4-Trifluoro-1-(2-furanyl)-1,3-butanedione | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 47.28 Ų | RDKit |
| LogP | 1.9838 | RDKit |
| 2.06 | chempirical lib | |
| Molar Refractivity | 38.71750000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| Exact Mass | 206.01907868 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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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.
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MW = 206.12 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H5F3O3.
