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Molecule
5-Bromo-2-Iodo-1,3-Dimethylbenzene
CAS: 206559-43-5 · C8H8BrI
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 206559-43-5
- Molecular Formula
- C8H8BrI
- Molecular Mass
- 310.96 g/mol
Identifiers
CAS Registry Number
206559-43-5
SMILES
Cc1cc(Br)cc(C)c1I
InChI Key
BSIRLLZFIVAHES-UHFFFAOYSA-N
InChI
InChI=1S/C8H8BrI/c1-5-3-7(9)4-6(2)8(5)10/h3-4H,1-2H3
Names and Synonyms
- 5-Bromo-2-Iodo-1,3-Dimethylbenzene Synonym
- Benzene, 5-bromo-2-iodo-1,3-dimethyl- Synonym
- 5-Bromo-2-iodo-1,3-dimethylbenzene Synonym
- 4-Bromo-2,6-dimethyliodobenzene Synonym
- 4-Bromo-2,6-dimethyl-1-iodobenzene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 310.96 g/mol | CAS Common Chemistry |
| 310.96000000000004 g/mol | RDKit | |
| Canonical SMILES | BrC=1C=C(C(I)=C(C1)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C8H8BrI/c1-5-3-7(9)4-6(2)8(5)10/h3-4H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=BSIRLLZFIVAHES-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 5-Bromo-2-iodo-1,3-dimethylbenzene | 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 | 3.670540000000001 | RDKit |
| 3.6705 | RDKit | |
| 3.73 | chempirical lib | |
| Molar Refractivity | 56.33300000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| Exact Mass | 309.88541035599997 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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5
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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.
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MW = 310.96 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H8BrI.
