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Molecule
4-Bromo-2,2-Difluoro-1,3-Benzodioxole
CAS: 144584-66-7 · C7H3BrF2O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 144584-66-7
- Molecular Formula
- C7H3BrF2O2
- Molecular Mass
- 237.00 g/mol
Identifiers
CAS Registry Number
144584-66-7
SMILES
FC1(F)Oc2cccc(Br)c2O1
InChI Key
LSZYHXNOLVSZHH-UHFFFAOYSA-N
InChI
InChI=1S/C7H3BrF2O2/c8-4-2-1-3-5-6(4)12-7(9,10)11-5/h1-3H
Names and Synonyms
- 4-Bromo-2,2-Difluoro-1,3-Benzodioxole Synonym
- 1,3-Benzodioxole, 4-bromo-2,2-difluoro- Synonym
- 4-Bromo-2,2-difluoro-1,3-benzodioxole Synonym
- 4-Bromo-2,2-difluorobenzodioxole Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 237.00 g/mol | CAS Common Chemistry |
| 236.99899999999997 g/mol | RDKit | |
| 236.999 g/mol | RDKit | |
| InChI Key | InChIKey=LSZYHXNOLVSZHH-UHFFFAOYSA-N | CAS Common Chemistry |
| Canonical SMILES | FC1(F)OC=2C=CC=C(Br)C2O1 | CAS Common Chemistry |
| InChI | InChI=1S/C7H3BrF2O2/c8-4-2-1-3-5-6(4)12-7(9,10)11-5/h1-3H | CAS Common Chemistry |
| Name | 4-Bromo-2,2-difluoro-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 | 2.7706 | RDKit |
| Molar Refractivity | 40.345000000000006 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1429 | RDKit |
| 0.14 | chempirical lib | |
| Exact Mass | 235.928447876 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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.
External Resources
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MW = 237.00 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H3BrF2O2.
