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1-Bromo-4,5-Difluoro-2-Methoxybenzene
CAS: 202865-58-5 | C7H5BrF2O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
202865-58-5
Molecular Formula:
C7H5BrF2O
Molecular Mass:
223.02 g/mol
Names and Synonyms:
1-Bromo-4,5-Difluoro-2-Methoxybenzene
Benzene, 1-bromo-4,5-difluoro-2-methoxy-
1-Bromo-4,5-difluoro-2-methoxybenzene
2-Bromo-4,5-difluoroanisole
Identifiers:
SMILES:
COc1cc(F)c(F)cc1Br
InChI:
InChI=1S/C7H5BrF2O/c1-11-7-3-6(10)5(9)2-4(7)8/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 |
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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 |
| 223.01600000000002 g/mol | RDKit | |
| 221.94918332 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 |
| Molar Refractivity | 40.610000000000014 | RDKit |
