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Molecule
1-Bromo-2,5-Dichloro-3-Fluorobenzene
CAS: 202865-57-4 · C6H2BrCl2F
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 202865-57-4
- Molecular Formula
- C6H2BrCl2F
- Molecular Mass
- 243.89 g/mol
Identifiers
CAS Registry Number
202865-57-4
SMILES
Fc1cc(Cl)cc(Br)c1Cl
InChI Key
CAYJMDVKWMVOLG-UHFFFAOYSA-N
InChI
InChI=1S/C6H2BrCl2F/c7-4-1-3(8)2-5(10)6(4)9/h1-2H
Names and Synonyms
- 1-Bromo-2,5-Dichloro-3-Fluorobenzene Synonym
- Benzene, 1-bromo-2,5-dichloro-3-fluoro- Synonym
- 1-Bromo-2,5-dichloro-3-fluorobenzene Synonym
- 3-Bromo-2,5-dichloro-1-fluorobenzene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 243.89 g/mol | CAS Common Chemistry |
| 243.884 g/mol | chempirical lib | |
| Canonical SMILES | FC=1C=C(Cl)C=C(Br)C1Cl | CAS Common Chemistry |
| InChI | InChI=1S/C6H2BrCl2F/c7-4-1-3(8)2-5(10)6(4)9/h1-2H | CAS Common Chemistry |
| InChI Key | InChIKey=CAYJMDVKWMVOLG-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1-Bromo-2,5-dichloro-3-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 | 3.8950000000000005 | RDKit |
| 3.895 | RDKit | |
| Molar Refractivity | 44.120000000000005 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 241.870095744 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
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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 = 243.89 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H2BrCl2F.
