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Molecule
5-Bromo-1,2-Difluoro-3-Methoxybenzene
CAS: 261762-35-0 · C7H5BrF2O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 261762-35-0
- Molecular Formula
- C7H5BrF2O
- Molecular Mass
- 223.02 g/mol
Identifiers
CAS Registry Number
261762-35-0
SMILES
COc1cc(Br)cc(F)c1F
InChI Key
UDTVFZBQFYOZST-UHFFFAOYSA-N
InChI
InChI=1S/C7H5BrF2O/c1-11-6-3-4(8)2-5(9)7(6)10/h2-3H,1H3
Names and Synonyms
- 5-Bromo-1,2-Difluoro-3-Methoxybenzene Synonym
- Benzene, 5-bromo-1,2-difluoro-3-methoxy- Synonym
- 5-Bromo-1,2-difluoro-3-methoxybenzene Synonym
- 5-Bromo-2,3-difluoroanisole Synonym
- 1-Bromo-3,4-difluoro-5-methoxybenzene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 223.02 g/mol | CAS Common Chemistry |
| 223.01599999999996 g/mol | RDKit | |
| 223.016 g/mol | RDKit | |
| Canonical SMILES | FC=1C=C(Br)C=C(OC)C1F | CAS Common Chemistry |
| InChI | InChI=1S/C7H5BrF2O/c1-11-6-3-4(8)2-5(9)7(6)10/h2-3H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=UDTVFZBQFYOZST-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 5-Bromo-1,2-difluoro-3-methoxybenzene | 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
9
8
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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140
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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 = 223.02 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H5BrF2O.
