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5-Bromo-2-Fluorobenzenemethanol
CAS: 99725-13-0 | C7H6BrFO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
99725-13-0
Molecular Formula:
C7H6BrFO
Molecular Mass:
205.03 g/mol
Names and Synonyms:
5-Bromo-2-Fluorobenzenemethanol
Benzenemethanol, 5-bromo-2-fluoro-
5-Bromo-2-fluorobenzenemethanol
5-Bromo-2-fluorobenzyl alcohol
(5-Bromo-2-fluorophenyl)methanol
Identifiers:
SMILES:
OCc1cc(Br)ccc1F
InChI:
InChI=1S/C7H6BrFO/c8-6-1-2-7(9)5(3-6)4-10/h1-3,10H,4H2
Key Properties
Boiling Point
82-87 °C @ Press: 0.4 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 | 205.03 g/mol | CAS Common Chemistry |
| 205.02599999999998 g/mol | RDKit | |
| 203.958605132 g/mol | RDKit | |
| Boiling Point | 82-87 °C @ Press: 0.4 Torr | CAS Common Chemistry |
| Canonical SMILES | FC1=CC=C(Br)C=C1CO | CAS Common Chemistry |
| InChI | InChI=1S/C7H6BrFO/c8-6-1-2-7(9)5(3-6)4-10/h1-3,10H,4H2 | CAS Common Chemistry |
| InChI Key | InChIKey=UOSBHJFKMGLWGX-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 5-Bromo-2-fluorobenzenemethanol | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 20.23 Ų | RDKit |
| LogP | 2.0805 | RDKit |
| Molar Refractivity | 40.02280000000001 | RDKit |
