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Molecule
1-Bromo-2-Iodobenzene
CAS: 583-55-1 · C6H4BrI
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 583-55-1
- Molecular Formula
- C6H4BrI
- Molecular Mass
- 282.91 g/mol
Identifiers
CAS Registry Number
583-55-1
SMILES
Brc1ccccc1I
InChI Key
OIRHKGBNGGSCGS-UHFFFAOYSA-N
InChI
InChI=1S/C6H4BrI/c7-5-3-1-2-4-6(5)8/h1-4H
Names and Synonyms
- 1-Bromo-2-Iodobenzene Systematic Name
- Benzene, 1-bromo-2-iodo- Synonym
- 1-Bromo-2-iodobenzene Synonym
- o-Bromoiodobenzene Synonym
- 2-Bromoiodobenzene Synonym
- o-Iodobromobenzene Synonym
- o-Bromophenyl iodide Synonym
- 2-Bromo-1-iodobenzene Synonym
- 1-Iodo-2-bromobenzene Synonym
- 2-Bromophenyl iodide Synonym
- 2-Iodobromobenzene Synonym
- 2-Iodo-1-bromobenzene 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 | 257 °C | CAS Common Chemistry |
| Canonical SMILES | BrC=1C=CC=CC1I | CAS Common Chemistry |
| InChI | InChI=1S/C6H4BrI/c7-5-3-1-2-4-6(5)8/h1-4H | CAS Common Chemistry |
| InChI Key | InChIKey=OIRHKGBNGGSCGS-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 9.5 °C | CAS Common Chemistry |
| Name | 1-Bromo-2-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 | 3.0537 | 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...
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 = 282.91 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H4BrI.
