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2,2-Difluoro-1,3-Benzodioxole
CAS: 1583-59-1 | C7H4F2O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1583-59-1
Molecular Formula:
C7H4F2O2
Molecular Mass:
158.10 g/mol
Names and Synonyms:
2,2-Difluoro-1,3-Benzodioxole
1,3-Benzodioxole, 2,2-difluoro-
Benzene, 1,2-[(difluoromethylene)dioxy]-
2,2-Difluoro-1,3-benzodioxole
2,2-Difluorobenzodioxole
2,2-Difluorobenzo[d][1,3]dioxole
Identifiers:
SMILES:
FC1(F)Oc2ccccc2O1
InChI:
InChI=1S/C7H4F2O2/c8-7(9)10-5-3-1-2-4-6(5)11-7/h1-4H
Key Properties
Boiling Point
129-130 °C
CAS Common Chemistry
Density
1.31 g/cm³
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 | 158.10 g/mol | CAS Common Chemistry |
| 158.10299999999998 g/mol | RDKit | |
| 158.017935808 g/mol | RDKit | |
| Density | 1.31 g/cm³ | CAS Common Chemistry |
| 1.3079 g/cm3 @ Temp: 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 |
| Molar Refractivity | 32.644999999999996 | RDKit |
