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Molecule
1,3-Dibromo-2-Chloro-5-Fluorobenzene
CAS: 179897-90-6 · C6H2Br2ClF
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 179897-90-6
- Molecular Formula
- C6H2Br2ClF
- Molecular Mass
- 288.34 g/mol
Identifiers
CAS Registry Number
179897-90-6
SMILES
Fc1cc(Br)c(Cl)c(Br)c1
InChI Key
PZKDJJMHRYNBOR-UHFFFAOYSA-N
InChI
InChI=1S/C6H2Br2ClF/c7-4-1-3(10)2-5(8)6(4)9/h1-2H
Names and Synonyms
- 1,3-Dibromo-2-Chloro-5-Fluorobenzene Synonym
- Benzene, 1,3-dibromo-2-chloro-5-fluoro- Synonym
- 1,3-Dibromo-2-chloro-5-fluorobenzene Synonym
- 1-Chloro-2,6-dibromo-4-fluorobenzene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 288.34 g/mol | CAS Common Chemistry |
| 288.341 g/mol | RDKit | |
| 288.338 g/mol | chempirical lib | |
| Canonical SMILES | FC=1C=C(Br)C(Cl)=C(Br)C1 | CAS Common Chemistry |
| InChI | InChI=1S/C6H2Br2ClF/c7-4-1-3(10)2-5(8)6(4)9/h1-2H | CAS Common Chemistry |
| InChI Key | InChIKey=PZKDJJMHRYNBOR-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1,3-Dibromo-2-chloro-5-fluorobenzene | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 4.0041 | RDKit |
| 3.64 | chempirical lib | |
| Molar Refractivity | 46.81 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 285.819580164 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 = 288.34 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H2Br2ClF.
