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Molecule
2,2-Difluoro-1,3-Benzodioxole-4-Carboxaldehyde
CAS: 119895-68-0 · C8H4F2O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 119895-68-0
- Molecular Formula
- C8H4F2O3
- Molecular Mass
- 186.11 g/mol
Identifiers
CAS Registry Number
119895-68-0
SMILES
O=Cc1cccc2c1OC(F)(F)O2
InChI Key
NIBFJPXGNVPNHK-UHFFFAOYSA-N
InChI
InChI=1S/C8H4F2O3/c9-8(10)12-6-3-1-2-5(4-11)7(6)13-8/h1-4H
Names and Synonyms
- 2,2-Difluoro-1,3-Benzodioxole-4-Carboxaldehyde Synonym
- 1,3-Benzodioxole-4-carboxaldehyde, 2,2-difluoro- Synonym
- 2,2-Difluoro-1,3-benzodioxole-4-carboxaldehyde Synonym
- 2,2-Difluoro-4-formylbenzodioxole Synonym
- 2,2-Difluorobenzodioxole-4-carboxaldehyde Synonym
- 2,2-Difluoro-1,3-benzodioxol-4-aldehyde Synonym
- 2,2-Difluorobenz[1,3]dioxol-4-carboxaldehyde Synonym
- 2,2-Difluoro-2H-1,3-benzodioxole-4-carbaldehyde Synonym
- 2,2-Difluoro-1,3-dioxaindane-4-carbaldehyde Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 186.11 g/mol | CAS Common Chemistry |
| 186.11299999999994 g/mol | RDKit | |
| 186.113 g/mol | RDKit | |
| 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 |
| 1.8206 | RDKit | |
| Molar Refractivity | 38.03250000000001 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.125 | RDKit |
| 0.12 | chempirical lib | |
| Exact Mass | 186.012850428 g/mol | RDKit |
| Boiling Point | 99-101 °C @ 14 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
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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 = 186.11 g/mol. Edit any field — others recompute live.
