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Molecule
4-Bromo-2-Chloro-1-Iodobenzene
CAS: 31928-47-9 · C6H3BrClI
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 31928-47-9
- Molecular Formula
- C6H3BrClI
- Molecular Mass
- 317.35 g/mol
Identifiers
CAS Registry Number
31928-47-9
SMILES
Clc1cc(Br)ccc1I
InChI Key
OHHKQBZOURGNLR-UHFFFAOYSA-N
InChI
InChI=1S/C6H3BrClI/c7-4-1-2-6(9)5(8)3-4/h1-3H
Names and Synonyms
- 4-Bromo-2-Chloro-1-Iodobenzene Systematic Name
- Benzene, 4-bromo-2-chloro-1-iodo- Synonym
- 4-Bromo-2-chloro-1-iodobenzene Synonym
- 1-Bromo-3-chloro-4-iodobenzene Synonym
- 4-Bromo-2-chloroiodobenzene Synonym
- 3-Chloro-4-iodobromobenzene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 317.35 g/mol | CAS Common Chemistry |
| 317.351 g/mol | RDKit | |
| 317.348 g/mol | chempirical lib | |
| Canonical SMILES | ClC1=CC(Br)=CC=C1I | CAS Common Chemistry |
| InChI | InChI=1S/C6H3BrClI/c7-4-1-2-6(9)5(8)3-4/h1-3H | CAS Common Chemistry |
| InChI Key | InChIKey=OHHKQBZOURGNLR-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4-Bromo-2-chloro-1-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 | 3.7071000000000005 | RDKit |
| 3.7071 | RDKit | |
| 3.52 | chempirical lib | |
| Molar Refractivity | 51.869000000000014 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 315.81513787600005 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.
External Resources
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MW = 317.35 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H3BrClI.
