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Etoxazole
CAS: 153233-91-1 | C21H23F2NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
153233-91-1
Molecular Formula:
C21H23F2NO2
Molecular Mass:
359.42 g/mol
Names and Synonyms:
Etoxazole
2-(2,6-Difluorophenyl)-4-[4-(1,1-dimethylethyl)-2-ethoxyphenyl]-4,5-dihydrooxazole
Oxazole, 2-(2,6-difluorophenyl)-4-[4-(1,1-dimethylethyl)-2-ethoxyphenyl]-4,5-dihydro-
YI 5301
Etoxazole
Baroque
TetraSan
Borneo
Zeal
Yimanzuo
Identifiers:
SMILES:
CCOc1cc(C(C)(C)C)ccc1C1COC(c2c(F)cccc2F)=N1
InChI:
InChI=1S/C21H23F2NO2/c1-5-25-18-11-13(21(2,3)4)9-10-14(18)17-12-26-20(24-17)19-15(22)7-6-8-16(19)23/h6-11,17H,5,12H2,1-4H3
Key Properties
Melting Point
101.5 °C
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 | 359.42 g/mol | CAS Common Chemistry |
| 359.416 g/mol | RDKit | |
| 359.16968541600005 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Etoxazole | CAS Common Chemistry |
| Canonical SMILES | FC1=CC=CC(F)=C1C2=NC(C3=CC=C(C=C3OCC)C(C)(C)C)CO2 | CAS Common Chemistry |
| InChI | InChI=1S/C21H23F2NO2/c1-5-25-18-11-13(21(2,3)4)9-10-14(18)17-12-26-20(24-17)19-15(22)7-6-8-16(19)23/h6-11,17H,5,12H2,1-4H3 | CAS Common Chemistry |
| InChI Key | InChIKey=IXSZQYVWNJNRAL-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 101.5 °C | CAS Common Chemistry |
| Name | Etoxazole | CAS Common Chemistry |
| Heavy Atom Count | 26 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 30.82 Ų | RDKit |
| LogP | 5.1791000000000045 | RDKit |
| Molar Refractivity | 97.89900000000006 | RDKit |
