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Molecule
1-Bromo-4,5-Difluoro-2-Methoxybenzene
CAS: 202865-58-5 · C7H5BrF2O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 202865-58-5
- Molecular Formula
- C7H5BrF2O
- Molecular Mass
- 223.02 g/mol
Identifiers
CAS Registry Number
202865-58-5
SMILES
COc1cc(F)c(F)cc1Br
InChI Key
DKARISQFDBAJEZ-UHFFFAOYSA-N
InChI
InChI=1S/C7H5BrF2O/c1-11-7-3-6(10)5(9)2-4(7)8/h2-3H,1H3
Names and Synonyms
- 1-Bromo-4,5-Difluoro-2-Methoxybenzene Synonym
- Benzene, 1-bromo-4,5-difluoro-2-methoxy- Synonym
- 1-Bromo-4,5-difluoro-2-methoxybenzene Synonym
- 2-Bromo-4,5-difluoroanisole Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 223.02 g/mol | CAS Common Chemistry |
| 223.01600000000002 g/mol | RDKit | |
| 223.016 g/mol | RDKit | |
| Canonical SMILES | FC=1C=C(Br)C(OC)=CC1F | CAS Common Chemistry |
| InChI | InChI=1S/C7H5BrF2O/c1-11-7-3-6(10)5(9)2-4(7)8/h2-3H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=DKARISQFDBAJEZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1-Bromo-4,5-difluoro-2-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 | 40.610000000000014 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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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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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.
