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4,4,4-Trifluoro-1-(2-Naphthyl)-1,3-Butanedione
CAS: 893-33-4 | C14H9F3O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
893-33-4
Molecular Formula:
C14H9F3O2
Molecular Mass:
266.22 g/mol
Names and Synonyms:
4,4,4-Trifluoro-1-(2-Naphthyl)-1,3-Butanedione
1,3-Butanedione, 4,4,4-trifluoro-1-(2-naphthalenyl)-
1,3-Butanedione, 4,4,4-trifluoro-1-(2-naphthyl)-
4,4,4-Trifluoro-1-(2-naphthalenyl)-1,3-butanedione
4,4,4-Trifluoro-1-(2-naphthyl)-1,3-butanedione
2-Naphthoyltrifluoroacetone
β-Naphthoyltrifluoroacetone
4,4,4-Trifluoro-1-(2′-naphthyl)-1,3-butanedione
1-(2-Naphthoyl)-3,3,3-trifluoroacetone
NSC 42790
4-(2-Naphthyl)-1,1,1-trifluoro-2,4-butanedione
1-(2-Naphthyl)-4,4,4-trifluoro-1,3-butanedione
4,4′,4′′-Trifluoro-1-(naphth-2-yl)-1,3-butanedione
4-(2-Naphthalenyl)-1,1,1-Trifluorobutane-2,4-dione
4,4,4-Trifluoro-1-(2-naphthyl)-1,4-butanedione
4,4,4-Trifluoro-1-(naphthalen-2-yl)-1,4-butanedione
1-(2-Naphthalenyl)-4,4,4-trifluoro-1,3-butanedione
Identifiers:
SMILES:
O=C(CC(=O)C(F)(F)F)c1ccc2ccccc2c1
InChI:
InChI=1S/C14H9F3O2/c15-14(16,17)13(19)8-12(18)11-6-5-9-3-1-2-4-10(9)7-11/h1-7H,8H2
Key Properties
Melting Point
75 °C @ Solvent: Ethanol
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 266.22 g/mol | CAS Common Chemistry |
| 266.218 g/mol | RDKit | |
| 266.05546418800003 g/mol | RDKit | |
| Canonical SMILES | O=C(C=1C=CC=2C=CC=CC2C1)CC(=O)C(F)(F)F | CAS Common Chemistry |
| InChI | InChI=1S/C14H9F3O2/c15-14(16,17)13(19)8-12(18)11-6-5-9-3-1-2-4-10(9)7-11/h1-7H,8H2 | CAS Common Chemistry |
| InChI Key | InChIKey=WVVLURYIQCXPIV-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 75 °C @ Solvent: Ethanol | CAS Common Chemistry |
| Name | 4,4,4-Trifluoro-1-(2-naphthyl)-1,3-butanedione | CAS Common Chemistry |
| Heavy Atom Count | 19 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 34.14 Ų | RDKit |
| LogP | 3.5440000000000014 | RDKit |
| Molar Refractivity | 63.95750000000003 | RDKit |
