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Molecule
2,2-Difluoro-1,3-Benzodioxole
CAS: 1583-59-1 · C7H4F2O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1583-59-1
- Molecular Formula
- C7H4F2O2
- Molecular Mass
- 158.10 g/mol
Identifiers
CAS Registry Number
1583-59-1
SMILES
FC1(F)Oc2ccccc2O1
InChI Key
DGCOGZQDAXUUBY-UHFFFAOYSA-N
InChI
InChI=1S/C7H4F2O2/c8-7(9)10-5-3-1-2-4-6(5)11-7/h1-4H
Names and Synonyms
- 2,2-Difluoro-1,3-Benzodioxole Synonym
- 1,3-Benzodioxole, 2,2-difluoro- Synonym
- Benzene, 1,2-[(difluoromethylene)dioxy]- Synonym
- 2,2-Difluoro-1,3-benzodioxole Synonym
- 2,2-Difluorobenzodioxole Synonym
- 2,2-Difluorobenzo[d][1,3]dioxole Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 158.10 g/mol | CAS Common Chemistry |
| 158.10299999999998 g/mol | RDKit | |
| 158.103 g/mol | RDKit | |
| Density | 1.31 g/cm³ | CAS Common Chemistry |
| 1.3079 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Boiling Point | 129-130 °C | CAS Common Chemistry |
| Canonical SMILES | FC1(F)OC=2C=CC=CC2O1 | CAS Common Chemistry |
| InChI | InChI=1S/C7H4F2O2/c8-7(9)10-5-3-1-2-4-6(5)11-7/h1-4H | CAS Common Chemistry |
| InChI Key | InChIKey=DGCOGZQDAXUUBY-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2,2-Difluoro-1,3-benzodioxole | CAS Common Chemistry |
| Heavy Atom Count | 11 | 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 | 2.0080999999999998 | RDKit |
| 2.0081 | RDKit | |
| Molar Refractivity | 32.644999999999996 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1429 | RDKit |
| 0.14 | chempirical lib | |
| Exact Mass | 158.017935808 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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| 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 = 158.10 g/mol; density = 1.310 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H4F2O2.
