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Molecule
5-Bromo-2,3-Difluorophenol
CAS: 186590-26-1 · C6H3BrF2O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 186590-26-1
- Molecular Formula
- C6H3BrF2O
- Molecular Mass
- 208.99 g/mol
Identifiers
CAS Registry Number
186590-26-1
SMILES
Oc1cc(Br)cc(F)c1F
InChI Key
QAHCQGXGAYRHHW-UHFFFAOYSA-N
InChI
InChI=1S/C6H3BrF2O/c7-3-1-4(8)6(9)5(10)2-3/h1-2,10H
Names and Synonyms
- 5-Bromo-2,3-Difluorophenol Systematic Name
- Phenol, 5-bromo-2,3-difluoro- Synonym
- 5-Bromo-2,3-difluorophenol Synonym
- 2,3-Difluoro-5-bromophenol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 208.99 g/mol | CAS Common Chemistry |
| 208.98899999999998 g/mol | RDKit | |
| 208.989 g/mol | RDKit | |
| Canonical SMILES | FC=1C=C(Br)C=C(O)C1F | CAS Common Chemistry |
| InChI | InChI=1S/C6H3BrF2O/c7-3-1-4(8)6(9)5(10)2-3/h1-2,10H | CAS Common Chemistry |
| InChI Key | InChIKey=QAHCQGXGAYRHHW-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 5-Bromo-2,3-difluorophenol | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 20.23 Ų | RDKit |
| LogP | 2.4329 | RDKit |
| 2.32 | chempirical lib | |
| Molar Refractivity | 35.722800000000014 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 207.933533256 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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 |
|---|
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 = 208.99 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H3BrF2O.
