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Molecule
1-Bromo-2-(Difluoromethoxy)Benzene
CAS: 175278-33-8 · C7H5BrF2O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 175278-33-8
- Molecular Formula
- C7H5BrF2O
- Molecular Mass
- 223.02 g/mol
Identifiers
CAS Registry Number
175278-33-8
SMILES
FC(F)Oc1ccccc1Br
InChI Key
VHEICCMNYWNFQX-UHFFFAOYSA-N
InChI
InChI=1S/C7H5BrF2O/c8-5-3-1-2-4-6(5)11-7(9)10/h1-4,7H
Names and Synonyms
- 1-Bromo-2-(Difluoromethoxy)Benzene Synonym
- 1-Bromo-2-(difluoromethoxy)benzene Synonym
- Benzene, 1-bromo-2-(difluoromethoxy)- Synonym
- 2′-(Difluoromethoxy)biphenyl-4-ol Synonym
- 2-(Difluoromethoxy)bromobenzene 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(F)OC=1C=CC=CC1Br | CAS Common Chemistry |
| InChI | InChI=1S/C7H5BrF2O/c8-5-3-1-2-4-6(5)11-7(9)10/h1-4,7H | CAS Common Chemistry |
| InChI Key | InChIKey=VHEICCMNYWNFQX-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1-Bromo-2-(difluoromethoxy)benzene | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 9.23 Ų | RDKit |
| LogP | 3.0505000000000004 | RDKit |
| 3.0505 | RDKit | |
| Molar Refractivity | 40.774000000000015 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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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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.
