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Molecule
2-Bromo-4-Chloro-1-Iodobenzene
CAS: 31928-44-6 · C6H3BrClI
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 31928-44-6
- Molecular Formula
- C6H3BrClI
- Molecular Mass
- 317.35 g/mol
Identifiers
CAS Registry Number
31928-44-6
SMILES
Clc1ccc(I)c(Br)c1
InChI Key
CXHXFDQEFKFYQJ-UHFFFAOYSA-N
InChI
InChI=1S/C6H3BrClI/c7-5-3-4(8)1-2-6(5)9/h1-3H
Names and Synonyms
- 2-Bromo-4-Chloro-1-Iodobenzene Systematic Name
- Benzene, 2-bromo-4-chloro-1-iodo- Synonym
- 2-Bromo-4-chloro-1-iodobenzene Synonym
- 2-Bromo-1-iodo-4-chlorobenzene Synonym
- 1-Bromo-5-chloro-2-iodobenzene Synonym
- 4-Chloro-1-iodo-2-bromobenzene Synonym
- 2-Bromo-4-chloroiodobenzene 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=C(I)C(Br)=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C6H3BrClI/c7-5-3-4(8)1-2-6(5)9/h1-3H | CAS Common Chemistry |
| InChI Key | InChIKey=CXHXFDQEFKFYQJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 31-33 °C @ Solvent: Ethanol | CAS Common Chemistry |
| Name | 2-Bromo-4-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 | 51.86900000000001 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
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3
2
1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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0 ppm
| Shift (ppm) | DEPT | Assignment |
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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.
