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Molecule
1-Bromo-3-Iodobenzene
CAS: 591-18-4 · C6H4BrI
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 591-18-4
- Molecular Formula
- C6H4BrI
- Molecular Mass
- 282.91 g/mol
Identifiers
CAS Registry Number
591-18-4
SMILES
Brc1cccc(I)c1
InChI Key
CTPUUDQIXKUAMO-UHFFFAOYSA-N
InChI
InChI=1S/C6H4BrI/c7-5-2-1-3-6(8)4-5/h1-4H
Names and Synonyms
- 1-Bromo-3-Iodobenzene Synonym
- Benzene, 1-bromo-3-iodo- Synonym
- 1-Bromo-3-iodobenzene Synonym
- m-Bromoiodobenzene Synonym
- 3-Bromophenyl iodide Synonym
- 3-Iodobromobenzene Synonym
- 3-Bromoiodobenzene Synonym
- 1-Iodo-3-bromobenzene Synonym
- 3-Bromo-1-iodobenzene Synonym
- 3-Iodo-1-bromobenzene Synonym
- 3-Iodophenyl bromide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 282.91 g/mol | CAS Common Chemistry |
| 282.90599999999995 g/mol | RDKit | |
| 282.906 g/mol | RDKit | |
| Boiling Point | 252 °C | CAS Common Chemistry |
| Canonical SMILES | BrC1=CC=CC(I)=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C6H4BrI/c7-5-2-1-3-6(8)4-5/h1-4H | CAS Common Chemistry |
| InChI Key | InChIKey=CTPUUDQIXKUAMO-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -9.3 °C | CAS Common Chemistry |
| Name | 1-Bromo-3-iodobenzene | CAS Common Chemistry |
| Heavy Atom Count | 8 | 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 | 3.053700000000001 | RDKit |
| 3.0537 | RDKit | |
| 2.95 | chempirical lib | |
| Molar Refractivity | 46.85900000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 281.85411022799997 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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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 = 282.91 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H4BrI.
