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Molecule
1,3-Dibromo-5-Iodobenzene
CAS: 19752-57-9 · C6H3Br2I
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 19752-57-9
- Molecular Formula
- C6H3Br2I
- Molecular Mass
- 361.80 g/mol
Identifiers
CAS Registry Number
19752-57-9
SMILES
Brc1cc(Br)cc(I)c1
InChI Key
KARUMYWDGQTPFL-UHFFFAOYSA-N
InChI
InChI=1S/C6H3Br2I/c7-4-1-5(8)3-6(9)2-4/h1-3H
Names and Synonyms
- 1,3-Dibromo-5-Iodobenzene Systematic Name
- Benzene, 1,3-dibromo-5-iodo- Synonym
- 1,3-Dibromo-5-iodobenzene Synonym
- 3,5-Dibromoiodobenzene Synonym
- 3,5-Dibromophenyl iodide Synonym
- 1-Iodo-3,5-dibromobenzene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 361.80 g/mol | CAS Common Chemistry |
| 361.802 g/mol | RDKit | |
| Canonical SMILES | BrC=1C=C(Br)C=C(I)C1 | CAS Common Chemistry |
| InChI | InChI=1S/C6H3Br2I/c7-4-1-5(8)3-6(9)2-4/h1-3H | CAS Common Chemistry |
| InChI Key | InChIKey=KARUMYWDGQTPFL-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 122.5-123.5 °C @ Solvent: Water, Acetic acid | CAS Common Chemistry |
| Name | 1,3-Dibromo-5-iodobenzene | CAS Common Chemistry |
| Heavy Atom Count | 9 | 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 | 3.8162000000000003 | RDKit |
| 3.8162 | RDKit | |
| 3.71 | chempirical lib | |
| Molar Refractivity | 54.559000000000005 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 359.764622296 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.
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MW = 361.80 g/mol. Edit any field — others recompute live.
