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Molecule
1,2,5-Tribromo-3-Fluorobenzene
CAS: 2839-37-4 · C6H2Br3F
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 2839-37-4
- Molecular Formula
- C6H2Br3F
- Molecular Mass
- 332.79 g/mol
Identifiers
CAS Registry Number
2839-37-4
SMILES
Fc1cc(Br)cc(Br)c1Br
InChI Key
JPASTFJJLHVUFF-UHFFFAOYSA-N
InChI
InChI=1S/C6H2Br3F/c7-3-1-4(8)6(9)5(10)2-3/h1-2H
Names and Synonyms
- 1,2,5-Tribromo-3-Fluorobenzene Systematic Name
- Benzene, 1,2,5-tribromo-3-fluoro- Synonym
- 1,2,5-Tribromo-3-fluorobenzene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 332.79 g/mol | CAS Common Chemistry |
| 332.792 g/mol | RDKit | |
| Canonical SMILES | FC=1C=C(Br)C=C(Br)C1Br | CAS Common Chemistry |
| InChI | InChI=1S/C6H2Br3F/c7-3-1-4(8)6(9)5(10)2-3/h1-2H | CAS Common Chemistry |
| InChI Key | InChIKey=JPASTFJJLHVUFF-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 41 °C | CAS Common Chemistry |
| Name | 1,2,5-Tribromo-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 | 4.1132 | RDKit |
| 3.83 | chempirical lib | |
| Molar Refractivity | 49.5 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 329.769064584 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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| Shift (ppm) | DEPT | Assignment |
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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 = 332.79 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H2Br3F.
