Back to Search
2,2,5-Trifluoro-1,3-Benzodioxole
CAS: 656-43-9 | C7H3F3O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
656-43-9
Molecular Formula:
C7H3F3O2
Molecular Mass:
176.09 g/mol
Names and Synonyms:
2,2,5-Trifluoro-1,3-Benzodioxole
1,3-Benzodioxole, 2,2,5-trifluoro-
Benzene, 1,2-[(difluoromethylene)dioxy]-4-fluoro-
2,2,5-Trifluoro-1,3-benzodioxole
2,2,5-Trifluoro-1,3-dioxaindane
Identifiers:
SMILES:
Fc1ccc2c(c1)OC(F)(F)O2
InChI:
InChI=1S/C7H3F3O2/c8-4-1-2-5-6(3-4)12-7(9,10)11-5/h1-3H
Key Properties
Boiling Point
128-129 °C @ Press: 760 Torr
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 | 176.09 g/mol | CAS Common Chemistry |
| 176.09299999999996 g/mol | RDKit | |
| 176.008513996 g/mol | RDKit | |
| Boiling Point | 128-129 °C @ Press: 760 Torr | CAS Common Chemistry |
| Canonical SMILES | FC1=CC=C2OC(F)(F)OC2=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C7H3F3O2/c8-4-1-2-5-6(3-4)12-7(9,10)11-5/h1-3H | CAS Common Chemistry |
| InChI Key | InChIKey=SNHQSYSJSWODIQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2,2,5-Trifluoro-1,3-benzodioxole | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 18.46 Ų | RDKit |
| LogP | 2.1471999999999998 | RDKit |
| Molar Refractivity | 32.602999999999994 | RDKit |
