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2-Bromo-4,6-Difluorophenol
CAS: 98130-56-4 | C6H3BrF2O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
98130-56-4
Molecular Formula:
C6H3BrF2O
Molecular Mass:
208.99 g/mol
Names and Synonyms:
2-Bromo-4,6-Difluorophenol
Phenol, 2-bromo-4,6-difluoro-
2-Bromo-4,6-difluorophenol
Identifiers:
SMILES:
Oc1c(F)cc(F)cc1Br
InChI:
InChI=1S/C6H3BrF2O/c7-4-1-3(8)2-5(9)6(4)10/h1-2,10H
Key Properties
Boiling Point
53 °C @ Press: 1 Torr
CAS Common Chemistry
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 |
|---|
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 | 208.99 g/mol | CAS Common Chemistry |
| 208.98899999999998 g/mol | RDKit | |
| 207.933533256 g/mol | RDKit | |
| Boiling Point | 53 °C @ Press: 1 Torr | CAS Common Chemistry |
| Canonical SMILES | FC=1C=C(F)C(O)=C(Br)C1 | CAS Common Chemistry |
| InChI | InChI=1S/C6H3BrF2O/c7-4-1-3(8)2-5(9)6(4)10/h1-2,10H | CAS Common Chemistry |
| InChI Key | InChIKey=YDRZYJATKMBSJX-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-Bromo-4,6-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 |
| Molar Refractivity | 35.72280000000001 | RDKit |
