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Molecule
4-Bromo-2-Ethyl-1-Iodobenzene
CAS: 175278-30-5 · C8H8BrI
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 175278-30-5
- Molecular Formula
- C8H8BrI
- Molecular Mass
- 310.96 g/mol
Identifiers
CAS Registry Number
175278-30-5
SMILES
CCc1cc(Br)ccc1I
InChI Key
JWKQXPHYKRQLEJ-UHFFFAOYSA-N
InChI
InChI=1S/C8H8BrI/c1-2-6-5-7(9)3-4-8(6)10/h3-5H,2H2,1H3
Names and Synonyms
- 4-Bromo-2-Ethyl-1-Iodobenzene Synonym
- Benzene, 4-bromo-2-ethyl-1-iodo- Synonym
- 4-Bromo-2-ethyl-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 | BrC1=CC=C(I)C(=C1)CC | CAS Common Chemistry |
| InChI | InChI=1S/C8H8BrI/c1-2-6-5-7(9)3-4-8(6)10/h3-5H,2H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=JWKQXPHYKRQLEJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4-Bromo-2-ethyl-1-iodobenzene | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 3.616100000000001 | RDKit |
| 3.6161 | RDKit | |
| 3.73 | chempirical lib | |
| Molar Refractivity | 56.23700000000002 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
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.
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MW = 310.96 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H8BrI.
