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2,2-Difluoro-1,3-Benzodioxole-4-Carboxaldehyde
CAS: 119895-68-0 | C8H4F2O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
119895-68-0
Molecular Formula:
C8H4F2O3
Molecular Mass:
186.11 g/mol
Names and Synonyms:
2,2-Difluoro-1,3-Benzodioxole-4-Carboxaldehyde
1,3-Benzodioxole-4-carboxaldehyde, 2,2-difluoro-
2,2-Difluoro-1,3-benzodioxole-4-carboxaldehyde
2,2-Difluoro-4-formylbenzodioxole
2,2-Difluorobenzodioxole-4-carboxaldehyde
2,2-Difluoro-1,3-benzodioxol-4-aldehyde
2,2-Difluorobenz[1,3]dioxol-4-carboxaldehyde
2,2-Difluoro-2H-1,3-benzodioxole-4-carbaldehyde
2,2-Difluoro-1,3-dioxaindane-4-carbaldehyde
Identifiers:
SMILES:
O=Cc1cccc2c1OC(F)(F)O2
InChI:
InChI=1S/C8H4F2O3/c9-8(10)12-6-3-1-2-5(4-11)7(6)13-8/h1-4H
Key Properties
Boiling Point
99-101 °C @ Press: 14 Torr
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
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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 |
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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 | 186.11 g/mol | CAS Common Chemistry |
| 186.11299999999994 g/mol | RDKit | |
| 186.012850428 g/mol | RDKit | |
| Boiling Point | 99-101 °C @ Press: 14 Torr | CAS Common Chemistry |
| Canonical SMILES | O=CC=1C=CC=C2OC(F)(F)OC21 | CAS Common Chemistry |
| InChI | InChI=1S/C8H4F2O3/c9-8(10)12-6-3-1-2-5(4-11)7(6)13-8/h1-4H | CAS Common Chemistry |
| InChI Key | InChIKey=NIBFJPXGNVPNHK-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2,2-Difluoro-1,3-benzodioxole-4-carboxaldehyde | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 35.53 Ų | RDKit |
| LogP | 1.8205999999999996 | RDKit |
| Molar Refractivity | 38.03250000000001 | RDKit |
