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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
Names and Synonyms:
4-Bromo-2,2-Difluoro-1,3-Benzodioxole
1,3-Benzodioxole, 4-bromo-2,2-difluoro-
4-Bromo-2,2-difluoro-1,3-benzodioxole
4-Bromo-2,2-difluorobenzodioxole
Identifiers:
SMILES:
FC1(F)Oc2cccc(Br)c2O1
InChI:
InChI=1S/C7H3BrF2O2/c8-4-2-1-3-5-6(4)12-7(9,10)11-5/h1-3H
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 | 237.00 g/mol | CAS Common Chemistry |
| 236.99899999999997 g/mol | RDKit | |
| 235.928447876 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 | RDKit |
