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Molecule
2,2,5-Trifluoro-1,3-Benzodioxole
CAS: 656-43-9 · C7H3F3O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 656-43-9
- Molecular Formula
- C7H3F3O2
- Molecular Mass
- 176.09 g/mol
Identifiers
CAS Registry Number
656-43-9
SMILES
Fc1ccc2c(c1)OC(F)(F)O2
InChI Key
SNHQSYSJSWODIQ-UHFFFAOYSA-N
InChI
InChI=1S/C7H3F3O2/c8-4-1-2-5-6(3-4)12-7(9,10)11-5/h1-3H
Names and Synonyms
- 2,2,5-Trifluoro-1,3-Benzodioxole Synonym
- 1,3-Benzodioxole, 2,2,5-trifluoro- Synonym
- Benzene, 1,2-[(difluoromethylene)dioxy]-4-fluoro- Synonym
- 2,2,5-Trifluoro-1,3-benzodioxole Synonym
- 2,2,5-Trifluoro-1,3-dioxaindane Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 176.09 g/mol | CAS Common Chemistry |
| 176.09299999999996 g/mol | RDKit | |
| 176.093 g/mol | RDKit | |
| 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 |
| 2.1472 | RDKit | |
| Molar Refractivity | 32.602999999999994 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1429 | RDKit |
| 0.14 | chempirical lib | |
| Exact Mass | 176.008513996 g/mol | RDKit |
| Boiling Point | 128-129 °C @ 760 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
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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 = 176.09 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H3F3O2.
