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Molecule
4-Bromo-2-Chloro-6-Fluorophenol
CAS: 161045-79-0 · C6H3BrClFO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 161045-79-0
- Molecular Formula
- C6H3BrClFO
- Molecular Mass
- 225.44 g/mol
Identifiers
CAS Registry Number
161045-79-0
SMILES
Oc1c(F)cc(Br)cc1Cl
InChI Key
QEYONPKSDTUPAX-UHFFFAOYSA-N
InChI
InChI=1S/C6H3BrClFO/c7-3-1-4(8)6(10)5(9)2-3/h1-2,10H
Names and Synonyms
- 4-Bromo-2-Chloro-6-Fluorophenol Synonym
- Phenol, 4-bromo-2-chloro-6-fluoro- Synonym
- 4-Bromo-2-chloro-6-fluorophenol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 225.44 g/mol | CAS Common Chemistry |
| 225.444 g/mol | RDKit | |
| 225.441 g/mol | chempirical lib | |
| Canonical SMILES | FC=1C=C(Br)C=C(Cl)C1O | CAS Common Chemistry |
| InChI | InChI=1S/C6H3BrClFO/c7-3-1-4(8)6(10)5(9)2-3/h1-2,10H | CAS Common Chemistry |
| InChI Key | InChIKey=QEYONPKSDTUPAX-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4-Bromo-2-chloro-6-fluorophenol | 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 | 2.9472000000000005 | RDKit |
| 2.9472 | RDKit | |
| Molar Refractivity | 40.774800000000006 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 223.903982716 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 = 225.44 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H3BrClFO.
