Back to Search
4-Bromo-2,6-Difluoroanisole
CAS: 104197-14-0 | C7H5BrF2O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
104197-14-0
Molecular Formula:
C7H5BrF2O
Molecular Mass:
223.02 g/mol
Names and Synonyms:
4-Bromo-2,6-Difluoroanisole
Benzene, 5-bromo-1,3-difluoro-2-methoxy-
5-Bromo-1,3-difluoro-2-methoxybenzene
4-Bromo-2,6-difluoroanisole
5-Bromo-2-methoxy-1,3-difluorobenzene
3,5-Difluoro-4-methoxybromobenzene
4-Bromo-2,6-difluorophenyl methyl ether
1-Bromo-3,5-difluoro-4-methoxybenzene
Identifiers:
SMILES:
COc1c(F)cc(Br)cc1F
InChI:
InChI=1S/C7H5BrF2O/c1-11-7-5(9)2-4(8)3-6(7)10/h2-3H,1H3
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 | 223.02 g/mol | CAS Common Chemistry |
| 223.016 g/mol | RDKit | |
| 221.94918332 g/mol | RDKit | |
| Canonical SMILES | FC=1C=C(Br)C=C(F)C1OC | CAS Common Chemistry |
| InChI | InChI=1S/C7H5BrF2O/c1-11-7-5(9)2-4(8)3-6(7)10/h2-3H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=CDOQKISJPOWBKC-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4-Bromo-2,6-difluoroanisole | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 9.23 Ų | RDKit |
| LogP | 2.735900000000001 | RDKit |
| Molar Refractivity | 40.61000000000001 | RDKit |
