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Molecule
4-Bromo-2,6-Difluoroanisole
CAS: 104197-14-0 · C7H5BrF2O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 104197-14-0
- Molecular Formula
- C7H5BrF2O
- Molecular Mass
- 223.02 g/mol
Identifiers
CAS Registry Number
104197-14-0
SMILES
COc1c(F)cc(Br)cc1F
InChI Key
CDOQKISJPOWBKC-UHFFFAOYSA-N
InChI
InChI=1S/C7H5BrF2O/c1-11-7-5(9)2-4(8)3-6(7)10/h2-3H,1H3
Names and Synonyms
- 4-Bromo-2,6-Difluoroanisole Systematic Name
- Benzene, 5-bromo-1,3-difluoro-2-methoxy- Synonym
- 5-Bromo-1,3-difluoro-2-methoxybenzene Synonym
- 4-Bromo-2,6-difluoroanisole Synonym
- 5-Bromo-2-methoxy-1,3-difluorobenzene Synonym
- 3,5-Difluoro-4-methoxybromobenzene Synonym
- 4-Bromo-2,6-difluorophenyl methyl ether Synonym
- 1-Bromo-3,5-difluoro-4-methoxybenzene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 223.02 g/mol | CAS Common Chemistry |
| 223.016 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 |
| 2.7359 | RDKit | |
| 2.71 | chempirical lib | |
| Molar Refractivity | 40.61000000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1429 | RDKit |
| 0.14 | chempirical lib | |
| Exact Mass | 221.94918332 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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.
External Resources
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MW = 223.02 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H5BrF2O.
