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1,3-Dibromo-5-Iodobenzene
CAS: 19752-57-9 | C6H3Br2I
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
19752-57-9
Molecular Formula:
C6H3Br2I
Molecular Mass:
361.80 g/mol
Names and Synonyms:
1,3-Dibromo-5-Iodobenzene
Benzene, 1,3-dibromo-5-iodo-
1,3-Dibromo-5-iodobenzene
3,5-Dibromoiodobenzene
3,5-Dibromophenyl iodide
1-Iodo-3,5-dibromobenzene
Identifiers:
SMILES:
Brc1cc(Br)cc(I)c1
InChI:
InChI=1S/C6H3Br2I/c7-4-1-5(8)3-6(9)2-4/h1-3H
Key Properties
Melting Point
122.5-123.5 °C @ Solvent: Water, Acetic acid
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 361.80 g/mol | CAS Common Chemistry |
| 361.802 g/mol | RDKit | |
| 359.764622296 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 |
| Molar Refractivity | 54.559000000000005 | RDKit |
